Molecule card · MolClass #40540
17385800
17385800: 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
- 17385800Mitochondrial Fusion · compound_name
- MolClass ID
- 40540
- InChIKey
- UAGORTCGMFAAHB-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=CC(=O)O1)Nc2cccc(O)c2
- Standard InChI
- InChI=1S/C12H13NO3/c1-8-5-10(7-12(15)16-8)13-9-3-2-4-11(14)6-9/h2-4,6-8,13-14H,5H2,1H3
- Stored Murcko scaffold
- O1[CH]C=C(Nc2ccccc2)CC1
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.724
- 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.
Mitochondrial Fusion
Dataset #19 · 17385800