Molecule card · MolClass #17625
1323956
1323956: 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
- MolClass ID
- 17625
- InChIKey
- KHEGFNYFHMPKBQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1c3nnc(NC(=O)CSCc2ccccc2)s3
- Standard InChI
- InChI=1S/C18H17N3O2S2/c1-23-15-10-6-5-9-14(15)17-20-21-18(25-17)19-16(22)12-24-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,21,22)
- Stored Murcko scaffold
- n1nc(sc1N[CH]CSCc2ccccc2)-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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.327
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1323956