Molecule card · MolClass #29118
17410181
17410181: 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
- 17410181Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29118
- InChIKey
- IYZGPQXNIZLGQF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3noc4ncnc(Oc1ccc2ccccc2(c1))c34
- Standard InChI
- InChI=1S/C16H11N3O2/c1-10-14-15(17-9-18-16(14)21-19-10)20-13-7-6-11-4-2-3-5-12(11)8-13/h2-9H,1H3
- Stored Murcko scaffold
- n1oc2ncnc(Oc3ccc4ccccc4c3)c2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.191
- 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 · 17410181