Molecule card · MolClass #31011
17401629
17401629: 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
- 17401629Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31011
- InChIKey
- QCMJMOWFCODCMC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N(NC(=O)C(O)(c2ccccc2)c3cccs3)C(=O)c4ccccc4
- Standard InChI
- InChI=1S/C26H22N2O3S/c1-19-10-8-15-22(18-19)28(24(29)20-11-4-2-5-12-20)27-25(30)26(31,23-16-9-17-32-23)21-13-6-3-7-14-21/h2-18,31H,1H3,(H,27,30)
- Stored Murcko scaffold
- s1cccc1C([CH]NN([CH]c2ccccc2)c3ccccc3)c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.769
- 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 · 17401629