Molecule card · MolClass #39968
22405024
22405024: 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
- 22405024Mitochondrial Fusion · compound_name
- MolClass ID
- 39968
- InChIKey
- KSRURYIPXQWAMA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1noc2ccccc12)Nc3ccccn3
- Standard InChI
- InChI=1S/C14H11N3O2/c18-14(16-13-7-3-4-8-15-13)9-11-10-5-1-2-6-12(10)19-17-11/h1-8H,9H2,(H,15,16,18)
- Stored Murcko scaffold
- n1oc2ccccc2c1C[CH]Nc3ncccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.314
- 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 · 22405024