Molecule card · MolClass #1119
LOPAC 00466
LOPAC 00466: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
6 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Tamoxifen citrateCompound induced Neuronal Stem Cell Differentiation · compound_nameTamoxifen citrateFlucanozole Synergizer · compound_name2733525P.falciparum Sensitivity · compound_name103170100Liver Toxcicity · compound_name
- MolClass ID
- 1119
- InChIKey
- NKANXQFJJICGDU-QPLCGJKRSA-N
- Canonical SMILES
- CCC(c1ccccc1)=C(c2ccccc2)c3ccc(cc3)OCCN(C)C
- Standard InChI
- InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
- Stored Murcko scaffold
- c1ccc(cc1)C=C(c2ccccc2)c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- Chlorotrianisene#1430
- Clomiphene citrate (Z,E)#1668
- 115767-74-3#6675
- 10540-29-1#7161
- 115767-74-3#8834
- Tamoxifen#9239
- HMDB12287#24288
- 103628891#25177
- 103169566#25439
- 103169457#25440
- AZM799#92780
- AZM816#92797
- CCC(c1ccccc1)=C(c1ccccc1)c1ccc(OCCN(C)C)cc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#153800
- CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155371
- CN(C)CCOc1ccc(cc1)C(=C(CCCl)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#156166
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.138
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1161
Flucanozole Synergizer
Dataset #3 · Tamoxifen citrate
Ames Categorization
Dataset #6 · 54965-24-1
P.falciparum Sensitivity
Dataset #8 · 2733525
BetaCell Transdifferentiation
Dataset #11 · 368
Liver Toxcicity
Dataset #17 · 103170100