Molecule card · MolClass #32741
17515195
17515195: 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
- 17515195Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32741
- InChIKey
- NKSMTVBYBSIWCG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)CSc3ccc4nnc(c2cccnc2)n4(n3)
- Standard InChI
- InChI=1S/C18H15N5S/c1-13-4-2-5-14(10-13)12-24-17-8-7-16-20-21-18(23(16)22-17)15-6-3-9-19-11-15/h2-11H,12H2,1H3
- Stored Murcko scaffold
- n1nc(-c2cnccc2)n3nc(SCc4ccccc4)ccc13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.356
- 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 · 17515195