Molecule card · MolClass #32413
24817670
24817670: 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
- 24817670Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32413
- InChIKey
- ISWIWKUAPSEKCJ-PWHKKFIBSA-N
- Canonical SMILES
- C#CCN3c1ccccc1C(O)(CC(=O)C=CC=Cc2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C23H19NO3/c1-2-16-24-21-15-9-8-14-20(21)23(27,22(24)26)17-19(25)13-7-6-12-18-10-4-3-5-11-18/h1,3-15,27H,16-17H2/b12-6+,13-7+
- Stored Murcko scaffold
- [N]1[CH]C(c2ccccc12)C[CH]C=CC=Cc3ccccc3
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
- 4
- 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
- 57.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.636
- 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 · 24817670