Molecule card · MolClass #27764
4256093
4256093: 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
- 4256093Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27764
- InChIKey
- UOWAAUYECCFQAN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cc2ccccc2(o1))c4nc3CCCCCc3n4(O)
- Standard InChI
- InChI=1S/C17H16N2O3/c20-16(15-10-11-6-4-5-9-14(11)22-15)17-18-12-7-2-1-3-8-13(12)19(17)21/h4-6,9-10,21H,1-3,7-8H2
- Stored Murcko scaffold
- n1c([CH]c2oc3ccccc3c2)[nH]c4c1CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.515
- 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 · 4256093