Molecule card · MolClass #30424
853573
853573: 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
- 853573Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30424
- InChIKey
- KXJJLEHHIIAZNR-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccnc3cccc(Cc1ccccc1)c23
- Standard InChI
- InChI=1S/C16H13NO/c18-15-9-10-17-14-8-4-7-13(16(14)15)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,17,18)
- Stored Murcko scaffold
- n1cccc2c1cccc2Cc3ccccc3
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
- 33.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.685
- 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 · 853573