Molecule card · MolClass #44052
17408609
17408609: 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
- 17408609Mitochondrial Fusion · compound_name
- MolClass ID
- 44052
- InChIKey
- PJQIIHQJCJCIOQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)C4C(C#N)=C(N)Oc3c2ccccc2n(C(C)=O)c34
- Standard InChI
- InChI=1S/C23H21N3O2/c1-13(2)15-8-10-16(11-9-15)20-18(12-24)23(25)28-22-17-6-4-5-7-19(17)26(14(3)27)21(20)22/h4-11,13,20H,25H2,1-3H3
- Stored Murcko scaffold
- [N]1c2ccccc2C=3OC=CC(c4ccccc4)C13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.07
- 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 · 17408609