Molecule card · MolClass #26497
26666807
26666807: 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
- 26666807Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26497
- InChIKey
- RDJXPXHQENRCNG-UHFFFAOYSA-N
- Canonical SMILES
- NC1=CC2=Nc3ccccc3(OC2(=CC1(=O)))
- Standard InChI
- InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2
- Stored Murcko scaffold
- N1=c2ccccc2Oc3ccccc13
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.
- HMDB04078#24129
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.151
- 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 · 26666807