Molecule card · MolClass #29747
17406859
17406859: 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
- 17406859Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29747
- InChIKey
- FMAZEESJMVIBJB-NDENLUEZSA-N
- Canonical SMILES
- COc1ccc(cc1)C(O)=CC2=NCC3c4ccccc4(CCN3(C2(=O)))
- Standard InChI
- InChI=1S/C21H20N2O3/c1-26-16-8-6-15(7-9-16)20(24)12-18-21(25)23-11-10-14-4-2-3-5-17(14)19(23)13-22-18/h2-9,12,19,24H,10-11,13H2,1H3/b20-12-
- Stored Murcko scaffold
- N1=C(C=Cc2ccccc2)[CH]N3CCc4ccccc4C3C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.946
- 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 · 17406859