Molecule card · MolClass #29552
85146745
85146745: 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
- 85146745Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29552
- InChIKey
- QBPPEBPNZMWQSJ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)C3=Cc2ccccc2C(=O)N3(CCCCO)
- Standard InChI
- InChI=1S/C19H20N2O2/c20-16-9-7-14(8-10-16)18-13-15-5-1-2-6-17(15)19(23)21(18)11-3-4-12-22/h1-2,5-10,13,22H,3-4,11-12,20H2
- Stored Murcko scaffold
- n1cc2ccccc2cc1-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.84
- 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 · 85146745