Molecule card · MolClass #42688
24789399
24789399: 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
- 24789399Mitochondrial Fusion · compound_name
- MolClass ID
- 42688
- InChIKey
- QWKWUEQQLBYIFA-UHFFFAOYSA-O
- Canonical SMILES
- C[n+]1cccc(c1)C(=O)NNC(=O)C34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C18H23N3O2/c1-21-4-2-3-15(11-21)16(22)19-20-17(23)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,11-14H,5-10H2,1H3,(H-,19,20,22,23)/p+1
- Stored Murcko scaffold
- c1c[nH+]cc(c1)[CH]NN[CH]C23CC4CC(CC(C4)C2)C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.652
- 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 · 24789399