Molecule card · MolClass #32624
4264219
4264219: 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
- 4264219Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32624
- InChIKey
- VTVDMGLTCQIOLF-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1cccc(c1)n3c(CCC(=O)O)ccc3(c2cccs2)
- Standard InChI
- InChI=1S/C19H17NO3S/c1-13(21)14-4-2-5-16(12-14)20-15(8-10-19(22)23)7-9-17(20)18-6-3-11-24-18/h2-7,9,11-12H,8,10H2,1H3,(H,22,23)
- Stored Murcko scaffold
- s1cccc1-c2cccn2-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 87.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.187
- 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 · 4264219