Molecule card · MolClass #52122
4256991
4256991: 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
- 4256991Mitochondrial Fusion · compound_name
- MolClass ID
- 52122
- InChIKey
- CMCFKXITKZPDJI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c2noc(n2)c3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C14H9N3O3/c1-2-6-15-10(3-1)13-16-14(20-17-13)9-4-5-11-12(7-9)19-8-18-11/h1-7H,8H2
- Stored Murcko scaffold
- n1oc(nc1-c2ncccc2)-c3ccc4OCOc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.43
- 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 · 4256991