Molecule card · MolClass #35777
4244638
4244638: 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
- 4244638Mitochondrial Fusion · compound_name
- MolClass ID
- 35777
- InChIKey
- ANVKSVYJUJLKDF-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2noc3NC(N)=C(C#N)C(c1ccoc1)c23
- Standard InChI
- InChI=1S/C14H14N4O2/c1-2-3-10-12-11(8-4-5-19-7-8)9(6-15)13(16)17-14(12)20-18-10/h4-5,7,11,17H,2-3,16H2,1H3
- Stored Murcko scaffold
- n1oc2NC=CC(c3cocc3)c2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.065
- 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 · 4244638