Molecule card · MolClass #27256
857088
857088: 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
- 857088Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27256
- InChIKey
- IIGCLALIPYWWSW-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(=O)C(=Nn2c3ccccc3(nc12))c4ccccc4
- Standard InChI
- InChI=1S/C16H12N4O/c1-19-15(21)14(11-7-3-2-4-8-11)18-20-13-10-6-5-9-12(13)17-16(19)20/h2-10H,1H3
- Stored Murcko scaffold
- n1cc(nn2c1nc3ccccc32)-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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.073
- 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 · 857088