Molecule card · MolClass #51203
17401270
17401270: 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
- 17401270Mitochondrial Fusion · compound_name
- MolClass ID
- 51203
- InChIKey
- DEAQWKMUIFQHOD-UHFFFAOYSA-N
- Canonical SMILES
- Cc5nn(Cc1ccccc1Cl)c(C)c5(NC(=O)NC34(CC2CC(CC(C2)C3)C4))
- Standard InChI
- InChI=1S/C23H29ClN4O/c1-14-21(15(2)28(27-14)13-19-5-3-4-6-20(19)24)25-22(29)26-23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,16-18H,7-13H2,1-2H3,(H2,25,26,29)
- Stored Murcko scaffold
- n1cc(cn1Cc2ccccc2)N[CH]NC34CC5CC(CC(C5)C3)C4
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.
- 17386589#51242
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.956 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.443
- 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 · 17401270