Molecule card · MolClass #26119
17408548
17408548: 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
- 17408548Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26119
- InChIKey
- SFRAVXBSPHJEBZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Nc3ccccc3(Nc2ncccc12)
- Standard InChI
- InChI=1S/C12H9N3O/c16-12-8-4-3-7-13-11(8)14-9-5-1-2-6-10(9)15-12/h1-7H,(H,13,14)(H,15,16)
- Stored Murcko scaffold
- n1cccc2[CH]Nc3ccccc3Nc12
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.038
- 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 · 17408548