Molecule card · MolClass #28259
7977935
7977935: 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
- 7977935Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28259
- InChIKey
- HBZVCHNKGWIIEB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2c(c1)C5(C(=O)N2(C))(N3CC4(C)(CN5(CC(C)(C3)C4(=O))))
- Standard InChI
- InChI=1S/C19H23N3O2/c1-12-5-6-14-13(7-12)19(16(24)20(14)4)21-8-17(2)9-22(19)11-18(3,10-21)15(17)23/h5-7H,8-11H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH]C2(c3ccccc13)N4CC5[CH]C(C4)CN2C5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.161
- 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 · 7977935