Molecule card · MolClass #29515
24807150
24807150: 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
- 24807150Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29515
- InChIKey
- JXQDIKBPNDVXSF-UHFFFAOYSA-N
- Canonical SMILES
- NC1=C(C(=O)CN1c2cccc(O)c2)c3ccccc3
- Standard InChI
- InChI=1S/C16H14N2O2/c17-16-15(11-5-2-1-3-6-11)14(20)10-18(16)12-7-4-8-13(19)9-12/h1-9,19H,10,17H2
- Stored Murcko scaffold
- c1ccc(cc1)C2=CN(c3ccccc3)C[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.027
- 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 · 24807150