Molecule card · MolClass #24640
2300-3228
2300-3228: 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
- 2300-3228Compound aggregation · compound_name
- MolClass ID
- 24640
- InChIKey
- OTFPTSBPSOVAFV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2c(c1)sc3nc(cn23)C4=Cc5ccccc5(OC4(=O))
- Standard InChI
- InChI=1S/C19H12N2O2S/c1-11-6-7-15-17(8-11)24-19-20-14(10-21(15)19)13-9-12-4-2-3-5-16(12)23-18(13)22/h2-10H,1H3
- Stored Murcko scaffold
- n1c2sc3ccccc3n2cc1C=4[CH]Oc5ccccc5C4
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.
- 2112223#15756
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.386
- 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 · 2300-3228