Molecule card · MolClass #44094
22402775
22402775: 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
- 22402775Mitochondrial Fusion · compound_name
- MolClass ID
- 44094
- InChIKey
- NTSVFVSAPPDWFG-UHFFFAOYSA-N
- Canonical SMILES
- CCC(NNc2cccc1ccccc12)=C3C(=O)NC(=O)NC3(=O)
- Standard InChI
- InChI=1S/C17H16N4O3/c1-2-12(14-15(22)18-17(24)19-16(14)23)20-21-13-9-5-7-10-6-3-4-8-11(10)13/h3-9,20-21H,2H2,1H3,(H2,18,19,22,23,24)
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2NNC=C3[CH]N[CH]N[CH]3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.371
- 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 · 22402775