Molecule card · MolClass #32362
24796249
24796249: 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
- 24796249Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32362
- InChIKey
- CQAVBDRHVSQEJF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(c(c1)n3c(Cc2cccs2)nnc3S)Cl
- Standard InChI
- InChI=1S/C13H10ClN3S2/c14-10-5-1-2-6-11(10)17-12(15-16-13(17)18)8-9-4-3-7-19-9/h1-7H,8H2,(H,16,18)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)Cc3sccc3
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.
- 24789336#49653
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.824 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.756
- 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 · 24796249