Molecule card · MolClass #38711
3713090
3713090: 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
- 3713090Mitochondrial Fusion · compound_name
- MolClass ID
- 38711
- InChIKey
- XTNATPAXGXBWRU-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ccnc2(C(O)c1ccco1)
- Standard InChI
- InChI=1S/C9H10N2O2/c1-11-5-4-10-9(11)8(12)7-3-2-6-13-7/h2-6,8,12H,1H3
- Stored Murcko scaffold
- n1cc[nH]c1Cc2occc2
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.
- 849517#31806
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 51.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.263
- 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 · 3713090