Molecule card · MolClass #32086
24800256
24800256: 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
- 24800256Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32086
- InChIKey
- PVCQBOXPHNSXSO-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc(CN3CCNC(=O)C3(CC(=O)NCCn2ccc1ccccc12))c4(OC)
- Standard InChI
- InChI=1S/C25H30N4O4/c1-32-22-9-5-7-19(24(22)33-2)17-29-15-12-27-25(31)21(29)16-23(30)26-11-14-28-13-10-18-6-3-4-8-20(18)28/h3-10,13,21H,11-12,14-17H2,1-2H3,(H,26,30)(H,27,31)
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCN[CH]C2C[CH]NCCn3ccc4ccccc43
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.999
- 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 · 24800256