Molecule card · MolClass #26925
49679419
49679419: 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
- 49679419Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26925
- InChIKey
- BAFRCOLHBOVZQY-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nnc(O)c3cc1cc(ccc1n23)OC
- Standard InChI
- InChI=1S/C13H13N3O2/c1-3-12-14-15-13(17)11-7-8-6-9(18-2)4-5-10(8)16(11)12/h4-7H,3H2,1-2H3,(H,15,17)
- Stored Murcko scaffold
- n1ncn2c(c1)cc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.08
- 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 · 49679419