Molecule card · MolClass #30826
24795725
24795725: 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
- 24795725Antifungal Pump Inhibitors · compound_name24795725Mitochondrial Fusion · compound_name
- MolClass ID
- 30826
- InChIKey
- OITYQCBHFKMGEL-UHFFFAOYSA-N
- Canonical SMILES
- c1ccn2cc(cc2(c1))c3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C15H11NO2/c1-2-6-16-9-12(7-13(16)3-1)11-4-5-14-15(8-11)18-10-17-14/h1-9H,10H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)-c3cc4ccccn4c3
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
- 0
- 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
- 22.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.277
- 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 · 24795725
Mitochondrial Fusion
Dataset #19 · 24795725