Molecule card · MolClass #24603
0945-0278
0945-0278: 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
- 0945-0278Compound aggregation · compound_name
- MolClass ID
- 24603
- InChIKey
- QMXHEOZPLFYWQO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)Nc2nc(cs2)c3ccccc3
- Standard InChI
- InChI=1S/C16H14N2S/c1-12-6-5-9-14(10-12)17-16-18-15(11-19-16)13-7-3-2-4-8-13/h2-11H,1H3,(H,17,18)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)Nc3ccccc3
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.507
- 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 · 0945-0278