Molecule card · MolClass #32423
56319290
56319290: 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
- 56319290Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32423
- InChIKey
- IHRHFBYHMDMCTM-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCN(C1)C(=O)COC(=O)C=3C=CC(=O)N(Cc2ccccc2)N=3
- Standard InChI
- InChI=1S/C20H23N3O4/c1-15-6-5-11-22(12-15)19(25)14-27-20(26)17-9-10-18(24)23(21-17)13-16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3
- Stored Murcko scaffold
- N1=C([CH]OC[CH]N2CCCCC2)C=C[CH]N1Cc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.237
- 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 · 56319290