Molecule card · MolClass #29218
49667294
49667294: 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
- 49667294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29218
- InChIKey
- BNJQDNFFJYXBNE-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(CC)C(=O)Nc2cc(O)nc3nc1ccccc1n23
- Standard InChI
- InChI=1S/C18H22N4O2/c1-3-5-8-12(4-2)17(24)20-15-11-16(23)21-18-19-13-9-6-7-10-14(13)22(15)18/h6-7,9-12H,3-5,8H2,1-2H3,(H,20,24)(H,19,21,23)
- Stored Murcko scaffold
- n1cccn2c1nc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.373
- 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 · 49667294