Molecule card · MolClass #40034
4242316
4242316: 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
- 4242316Mitochondrial Fusion · compound_name
- MolClass ID
- 40034
- InChIKey
- LLIXVRKDDOTPKZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C5N(CN1CCC2(CC1)(OCCO2))c3ccccc3C45(OCCCO4)
- Standard InChI
- InChI=1S/C19H24N2O5/c22-17-19(25-10-3-11-26-19)15-4-1-2-5-16(15)21(17)14-20-8-6-18(7-9-20)23-12-13-24-18/h1-2,4-5H,3,6-14H2
- Stored Murcko scaffold
- O1CCCOC12[CH]N(c3ccccc32)CN4CCC5(OCCO5)CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.713
- 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 · 4242316