Molecule card · MolClass #31937
51090001
51090001: 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
- 51090001Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31937
- InChIKey
- OOOXPLLPFMHPBB-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(CC(C)(C)C1)NC(=O)C=2C(=O)N=C3C(C)=CC=CN3(C=2(O))
- Standard InChI
- InChI=1S/C19H25N3O3/c1-11-8-13(10-19(3,4)9-11)20-16(23)14-17(24)21-15-12(2)6-5-7-22(15)18(14)25/h5-7,11,13,25H,8-10H2,1-4H3,(H,20,23)
- Stored Murcko scaffold
- N=1[CH]C([CH]NC2CCCCC2)=CN3C=CC=CC13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.521
- 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 · 51090001