Molecule card · MolClass #24652
3062-0602
3062-0602: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3062-0602Compound aggregation · compound_name
- MolClass ID
- 24652
- InChIKey
- AZCWAEGKMUJKQM-GZTJUZNOSA-N
- Canonical SMILES
- CCOc1cc(ccc1(OC))C=C3C(=O)n2c4ccccc4(nc2S3)
- Standard InChI
- InChI=1S/C19H16N2O3S/c1-3-24-16-10-12(8-9-15(16)23-2)11-17-18(22)21-14-7-5-4-6-13(14)20-19(21)25-17/h4-11H,3H2,1-2H3/b17-11+
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]C(Sc13)=Cc4ccccc4
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.
- 1776066#15534
- 1973357#15567
- 24780863#40826
- 14745181#41677
- COc1cc(cc(OC)c1OC(=O)N(C)C)C=C1Sc2nc3ccccc3n2C1=O#151163
- COc1cc(cc(OC)c1OC)C=C1Sc2nc3ccccc3n2C1=O#151527
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.8
- 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 aggregation
Dataset #16 · 3062-0602