Molecule card · MolClass #30590
49672343
49672343: 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
- 49672343Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30590
- InChIKey
- JDORNXWMZOGJAF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)NN3C(=O)NC(c1ccccc1)(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C17H14ClN3O3/c18-11-14(22)20-21-15(23)17(19-16(21)24,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,19,24)(H,20,22)
- Stored Murcko scaffold
- [N]1[CH]NC([CH]1)(c2ccccc2)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
- 6
- 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
- 78.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.52
- 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 · 49672343