Molecule card · MolClass #31702
7975677
7975677: 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
- 7975677Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31702
- InChIKey
- IJNHIYROSHGIFR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)CC4(O)(C(=O)N(CN1CCN(CC1)c2ccccc2)c3ccccc34)
- Standard InChI
- InChI=1S/C22H25N3O3/c1-17(26)15-22(28)19-9-5-6-10-20(19)25(21(22)27)16-23-11-13-24(14-12-23)18-7-3-2-4-8-18/h2-10,28H,11-16H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN(CN3[CH]Cc4ccccc43)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.609
- 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 · 7975677