Molecule card · MolClass #28552
865235
865235: 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
- 865235Antifungal Pump Inhibitors · compound_name865235Mitochondrial Fusion · compound_name
- MolClass ID
- 28552
- InChIKey
- IQOXIXHQSYCPPY-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(O)=CC(=O)N2(Cc1ccco1)
- Standard InChI
- InChI=1S/C11H11NO3/c1-8-5-9(13)6-11(14)12(8)7-10-3-2-4-15-10/h2-6,13H,7H2,1H3
- Stored Murcko scaffold
- o1cccc1CN2[CH]C=CC=C2
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
- 53.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.591
- 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 · 865235
Mitochondrial Fusion
Dataset #19 · 865235