Molecule card · MolClass #45158
4242447
4242447: 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
- 4242447Mitochondrial Fusion · compound_name
- MolClass ID
- 45158
- InChIKey
- RXAFQCMRQRTJLH-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC3(CC1)(OC(=O)C(C)=C3(C(=O)NCCN2CCN(C)CC2))
- Standard InChI
- InChI=1S/C19H31N3O3/c1-14-4-6-19(7-5-14)16(15(2)18(24)25-19)17(23)20-8-9-22-12-10-21(3)11-13-22/h14H,4-13H2,1-3H3,(H,20,23)
- Stored Murcko scaffold
- O1[CH]C=C([CH]NCCN2CCNCC2)C13CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.104
- 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 · 4242447