Molecule card · MolClass #24780
8012-8466
8012-8466: 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
- 8012-8466Compound aggregation · compound_name
- MolClass ID
- 24780
- InChIKey
- MQNVAHNMRKJOGL-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2ccc3nc(SCC(=O)c1ccc(O)cc1)sc3(c2)
- Standard InChI
- InChI=1S/C17H15NO3S2/c1-2-21-13-7-8-14-16(9-13)23-17(18-14)22-10-15(20)11-3-5-12(19)6-4-11/h3-9,19H,2,10H2,1H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)SC[CH]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.
No other molecules currently have this stored scaffold.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.334
- 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 · 8012-8466