Molecule card · MolClass #30970
7975870
7975870: 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
- 7975870Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30970
- InChIKey
- WAJXUMQZCVYADW-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(NC1=CC(=O)CC(C1)c2ccco2)c(N)c3
- Standard InChI
- InChI=1S/C17H18N2O2/c1-11-4-5-16(15(18)7-11)19-13-8-12(9-14(20)10-13)17-3-2-6-21-17/h2-7,10,12,19H,8-9,18H2,1H3
- Stored Murcko scaffold
- o1cccc1C2C[CH]C=C(Nc3ccccc3)C2
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
- 3
- 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
- 68.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.496
- 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 · 7975870