Molecule card · MolClass #26307
24797036
24797036: 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
- 24797036Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26307
- InChIKey
- YIFOLPZXEASCAI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(c(c1)C3=CC(c2ccco2)n4nnnc4(N3))Cl
- Standard InChI
- InChI=1S/C14H10ClN5O/c15-10-5-2-1-4-9(10)11-8-12(13-6-3-7-21-13)20-14(16-11)17-18-19-20/h1-8,12H,(H,16,17,19)
- Stored Murcko scaffold
- n1nc2NC(=CC(c3occc3)n2n1)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
- 4
- 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
- 68.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.716 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.373
- 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 · 24797036