Molecule card · MolClass #34257
49733512
49733512: 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
- 49733512Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34257
- InChIKey
- OHJYBNJZPNCVAY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCCC1)C(c2ccncc2)N(c3ccccc3)C(=O)c4ccco4
- Standard InChI
- InChI=1S/C23H23N3O3/c27-22(25-18-7-4-5-8-18)21(17-12-14-24-15-13-17)26(19-9-2-1-3-10-19)23(28)20-11-6-16-29-20/h1-3,6,9-16,18,21H,4-5,7-8H2,(H,25,27)
- Stored Murcko scaffold
- n1ccc(cc1)C([CH]NC2CCCC2)N([CH]c3occc3)c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.589
- 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 · 49733512