Molecule card · MolClass #35298
14731387
14731387: 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
- 14731387Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35298
- InChIKey
- NLKWVANPOBBPAE-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(c1ccccc12)C(c3ccccn3)c4cn(C)c5ccccc45
- Standard InChI
- InChI=1S/C24H21N3/c1-26-15-19(17-9-3-5-12-22(17)26)24(21-11-7-8-14-25-21)20-16-27(2)23-13-6-4-10-18(20)23/h3-16,24H,1-2H3
- Stored Murcko scaffold
- n1ccccc1C(c2c[nH]c3ccccc32)c4c[nH]c5ccccc54
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.105
- 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 · 14731387