Molecule card · MolClass #31165
14727986
14727986: 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
- 14727986Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31165
- InChIKey
- CVZHZZSUGIQIQL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3cccc(NC(NC(=O)c1ccnn1(C))=S)c3(n2)
- Standard InChI
- InChI=1S/C16H15N5OS/c1-10-6-7-11-4-3-5-12(14(11)18-10)19-16(23)20-15(22)13-8-9-17-21(13)2/h3-9H,1-2H3,(H2,19,20,22,23)
- Stored Murcko scaffold
- n1ccc([CH]N[CH]Nc2cccc3cccnc32)[nH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.451
- 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 · 14727986