Molecule card · MolClass #144
LOPAC 00698
LOPAC 00698: 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
- Amsacrine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameAmsacrine hydrochlorideCompound accumulation in C. elegans · compound_name148673P.falciparum Sensitivity · compound_name103166066Liver Toxcicity · compound_name
- MolClass ID
- 144
- InChIKey
- XCPGHVQEEXUHNC-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc(ccc4(Nc2c3ccccc3(nc1ccccc12)))NS(C)(=O)=O
- Standard InChI
- InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
- Stored Murcko scaffold
- n1c2ccccc2c(Nc3ccccc3)c4ccccc14
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.
- 53478-38-9#2850
- 145531-22-2#3282
- 64894-89-9#3544
- 89873-24-5#4076
- 75776-00-0#4110
- 110004-96-1#4671
- 58658-11-0#4804
- 106063-42-7#5213
- 110021-94-8#5618
- 64894-90-2#5638
- 61421-82-7#6209
- 110004-65-4#6384
- 61421-83-8#7072
- 145531-23-3#7425
- 145531-24-4#7431
- 110004-69-8#7477
- 80266-02-0#7492
- 24782792#49790
- Cl.COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12#151998
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.847
- 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 · 151
Compound accumulation in C. elegans
Dataset #4 · -4.45577427719666
Toxicity Benchmark
Dataset #5 · 51264-14-3
Ames Categorization
Dataset #6 · 51264-14-3
P.falciparum Sensitivity
Dataset #8 · 148673
Liver Toxcicity
Dataset #17 · 103166066