Molecule card · MolClass #27261
17402528
17402528: 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
- 17402528Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27261
- InChIKey
- CWJORMLVBATDTA-SSDVNMTOSA-N
- Canonical SMILES
- c1ccc(cc1)c4nc2n(CCS2)c4(C=NOCc3c(cccc3Cl)Cl)
- Standard InChI
- InChI=1S/C19H15Cl2N3OS/c20-15-7-4-8-16(21)14(15)12-25-22-11-17-18(13-5-2-1-3-6-13)23-19-24(17)9-10-26-19/h1-8,11H,9-10,12H2/b22-11+
- Stored Murcko scaffold
- N(OCc1ccccc1)=Cc2c(nc3SCCn32)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.508
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17402528