Molecule card · MolClass #24610
1426-2791
1426-2791: 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
- 1426-2791Compound aggregation · compound_name
- MolClass ID
- 24610
- InChIKey
- UYCGMMQFKPPSBK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)c4cc3c(C)nn(c2ccccc2)c3s4
- Standard InChI
- InChI=1S/C20H17N3OS/c1-13-8-10-15(11-9-13)21-19(24)18-12-17-14(2)22-23(20(17)25-18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,21,24)
- Stored Murcko scaffold
- n1cc2cc(sc2n1-c3ccccc3)[CH]Nc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.08
- 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 · 1426-2791