Molecule card · MolClass #32820
24814922
24814922: 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
- 24814922Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32820
- InChIKey
- GIOCCYRXWLFQCT-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1cc3OCOc3(cc1n2cccc2)
- Standard InChI
- InChI=1S/C12H8N2O2/c13-7-9-5-11-12(16-8-15-11)6-10(9)14-3-1-2-4-14/h1-6H,8H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)-n3cccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.901
- 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 · 24814922