Molecule card · MolClass #49118
24823739
24823739: 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
- 24823739Mitochondrial Fusion · compound_name
- MolClass ID
- 49118
- InChIKey
- KDSCIMDJGIBZJT-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c5ccccc5(c1cc(ccc12)CN3CCN(CC3)Cc4cc(ccc4(O))OC)
- Standard InChI
- InChI=1S/C27H31N3O2/c1-3-30-25-7-5-4-6-23(25)24-16-20(8-10-26(24)30)18-28-12-14-29(15-13-28)19-21-17-22(32-2)9-11-27(21)31/h4-11,16-17,31H,3,12-15,18-19H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.871
- 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 · 24823739