Molecule card · MolClass #32833
24827635
24827635: 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
- 24827635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32833
- InChIKey
- SPVKZYCBXIDVAC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1n2cnnc2SCC(=O)Nc3cccnc3Cl
- Standard InChI
- InChI=1S/C16H14ClN5OS/c1-11-5-2-3-7-13(11)22-10-19-21-16(22)24-9-14(23)20-12-6-4-8-18-15(12)17/h2-8,10H,9H2,1H3,(H,20,23)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2cnccc2)n(c1)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.835 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.829
- 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 · 24827635