Molecule card · MolClass #1166
LOPAC 01272
LOPAC 01272: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- I-OMe-Tyrphostin AG 538Compound induced Neuronal Stem Cell Differentiation · compound_name5353685P.falciparum Sensitivity · compound_name5353685HSP90 PPI Inhibition · compound_name
- MolClass ID
- 1166
- InChIKey
- HSRMHXWCTRFVHK-NYYWCZLTSA-N
- Canonical SMILES
- COc2cc(C=C(C#N)C(=O)c1ccc(O)c(O)c1)cc(c2(O))I
- Standard InChI
- InChI=1S/C17H12INO5/c1-24-15-6-9(5-12(18)17(15)23)4-11(8-19)16(22)10-2-3-13(20)14(21)7-10/h2-7,20-21,23H,1H3/b11-4+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]c2ccccc2
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.
- LOPAC 01273#1175
- 1030-27-9#3311
- 102059-18-7#3389
- 94-41-7#3915
- 1608-51-1#4734
- 1774-66-9#5305
- 20426-12-4#6375
- 959-33-1#6963
- 7473-93-0#7770
- 1918765#13244
- 22410529#34848
- 24827237#49056
- 17387029#51235
- Oc1ccccc1C=CC(=O)c1ccccc1#152050
- COc1cccc(C=CC(=O)c2ccc(OC)c(OC)c2)c1#152192
- COc1ccc(C=CC(=O)c2ccccc2O)cc1#152699
- CN(C)c1ccc(C=CC(=O)c2ccccc2O)cc1#152709
- Cc1ccc(cc1)C=CC(=O)c1ccc(O)cc1#152783
- COc1ccc(C=CC(=O)c2ccc(O)cc2)c(OC)c1#152814
- COc1ccccc1C=CC(=O)c1ccc(O)cc1#152830
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.415
- 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 · 1209
P.falciparum Sensitivity
Dataset #8 · 5353685
HSP90 PPI Inhibition
Dataset #9 · 5353685