Molecule card · MolClass #36354
3711440
3711440: 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
- 3711440Mitochondrial Fusion · compound_name
- MolClass ID
- 36354
- InChIKey
- QOTRSSNFSSWZCT-VGOFMYFVSA-N
- Canonical SMILES
- CC2=CC(O)=C(C=Nc1ccccn1)C(=O)O2
- Standard InChI
- InChI=1S/C12H10N2O3/c1-8-6-10(15)9(12(16)17-8)7-14-11-4-2-3-5-13-11/h2-7,15H,1H3/b14-7+
- Stored Murcko scaffold
- n1ccccc1N=CC=2[CH]OC=CC2
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.
- 3717420#26064
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 71.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.321
- 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 · 3711440