Molecule card · MolClass #32926
17515755
17515755: 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
- 17515755Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32926
- InChIKey
- VBFSAZIJKOLUQN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccn3c(c1)nc(c3(NC(=O)C(C)(C)Oc2ccc(cc2)Cl))c4cccs4
- Standard InChI
- InChI=1S/C22H20ClN3O2S/c1-14-10-11-26-18(13-14)24-19(17-5-4-12-29-17)20(26)25-21(27)22(2,3)28-16-8-6-15(23)7-9-16/h4-13H,1-3H3,(H,25,27)
- Stored Murcko scaffold
- n1c2ccccn2c(N[CH]COc3ccccc3)c1-c4sccc4
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
- 83.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.933 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.739
- 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 · 17515755