Molecule card · MolClass #30713
22404801
22404801: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22404801Antifungal Pump Inhibitors · compound_name22404801Mitochondrial Fusion · compound_name
- MolClass ID
- 30713
- InChIKey
- UGBBPFUVNXBLGW-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3nc(C)c1COCc1c3(c2)
- Standard InChI
- InChI=1S/C13H13NO/c1-8-3-4-13-10(5-8)12-7-15-6-11(12)9(2)14-13/h3-5H,6-7H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(c3ccccc13)COC2
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.273
- 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 · 22404801
Mitochondrial Fusion
Dataset #19 · 22404801