Molecule card · MolClass #38625
858131
858131: 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
- 858131Mitochondrial Fusion · compound_name
- MolClass ID
- 38625
- InChIKey
- BLKVWKSXSUBHHH-MRXNPFEDSA-N
- Canonical SMILES
- Oc2c(ccc1ccccc12)CC4C(=O)C3CCN4(CC3)
- Standard InChI
- InChI=1S/C18H19NO2/c20-17-14(6-5-12-3-1-2-4-15(12)17)11-16-18(21)13-7-9-19(16)10-8-13/h1-6,13,16,20H,7-11H2/t16-/m1/s1
- Stored Murcko scaffold
- c1ccc2cc(ccc2c1)CC3[CH]C4CCN3CC4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.537
- 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 · 858131