Molecule card · MolClass #31958
17507423
17507423: 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
- 17507423Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31958
- InChIKey
- RSRRLCQEWRVEJX-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(N)nc(n1)SCc3nnnn3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C12H11ClN8S/c13-7-1-3-8(4-2-7)21-11(18-19-20-21)6-22-12-16-9(14)5-10(15)17-12/h1-5H,6H2,(H4,14,15,16,17)
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)CSc3ncccn3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.789 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.213
- 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 · 17507423