Molecule card · MolClass #17753
1788364
1788364: 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
- 17753
- InChIKey
- CCWBJWIPQQIPJH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(s1)SC(=O)N4c2ccccc2Sc3ccccc34
- Standard InChI
- InChI=1S/C16H11N3OS3/c1-10-17-18-15(21-10)23-16(20)19-11-6-2-4-8-13(11)22-14-9-5-3-7-12(14)19/h2-9H,1H3
- Stored Murcko scaffold
- n1nc(sc1)S[CH]N2c3ccccc3Sc4ccccc42
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.346
- 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 · 1788364