Molecule card · MolClass #24721
4552-4204
4552-4204: 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
- 4552-4204Compound aggregation · compound_name
- MolClass ID
- 24721
- InChIKey
- MCEWLOUNHWLKKQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc3c1cc4C(=O)CCCc4(nc1sc3(C(=O)Nc2ccccc2))
- Standard InChI
- InChI=1S/C18H15N3O2S/c19-15-12-9-11-13(7-4-8-14(11)22)21-18(12)24-16(15)17(23)20-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,19H2,(H,20,23)
- Stored Murcko scaffold
- n1c2sc([CH]Nc3ccccc3)cc2cc4[CH]CCCc14
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.167
- 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 · 4552-4204