Molecule card · MolClass #51682
14730706
14730706: 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
- 14730706Mitochondrial Fusion · compound_name
- MolClass ID
- 51682
- InChIKey
- XBMPMLHJLHIHRD-JXMROGBWSA-N
- Canonical SMILES
- O=C3C=C(CN2CCN(CC=Cc1ccccc1)CC2)c4cc(O)c(cc4(O3))c5ccccc5
- Standard InChI
- InChI=1S/C29H28N2O3/c32-27-19-26-24(18-29(33)34-28(26)20-25(27)23-11-5-2-6-12-23)21-31-16-14-30(15-17-31)13-7-10-22-8-3-1-4-9-22/h1-12,18-20,32H,13-17,21H2/b10-7+
- Stored Murcko scaffold
- O1[CH]C=C(c2ccc(cc12)-c3ccccc3)CN4CCN(CC=Cc5ccccc5)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.969
- 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 · 14730706