Molecule card · MolClass #25857
26660380
26660380: 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
- 26660380Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25857
- InChIKey
- QSDQZBRGKBCLAM-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c1cc(ccc1[N+]=4Cc2ccccc2C3=4)Cl
- Standard InChI
- InChI=1S/C16H12ClN2O/c1-18-15-12-5-3-2-4-10(12)9-19(15)14-7-6-11(17)8-13(14)16(18)20/h2-8H,9H2,1H3/q+1
- Stored Murcko scaffold
- n1cc2ccccc2[n+]3c1-c4ccccc4C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.733 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.714
- 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 · 26660380