Molecule card · MolClass #24745
5750-1180
5750-1180: 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
- 5750-1180Compound aggregation · compound_name
- MolClass ID
- 24745
- InChIKey
- GCBGQKKPKSEQEQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2ccc3nc(NC(=O)COc1ccccc1)sc3(c2)
- Standard InChI
- InChI=1S/C17H16N2O3S/c1-2-21-13-8-9-14-15(10-13)23-17(18-14)19-16(20)11-22-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1c(sc2ccccc12)N[CH]COc3ccccc3
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.
- 17410594#51093
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.922
- 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 · 5750-1180