Molecule card · MolClass #40995
17387708
17387708: 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
- 17387708Mitochondrial Fusion · compound_name
- MolClass ID
- 40995
- InChIKey
- BQMHPGGVLMSMIO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC23(CC1CC(CC(C1)C2)C3))C46(CC5CC(C4)CC(C5)(C6)n7cnc(n7)Cl)
- Standard InChI
- InChI=1S/C23H31ClN4O/c24-20-25-13-28(27-20)23-10-17-4-18(11-23)6-21(5-17,12-23)19(29)26-22-7-14-1-15(8-22)3-16(2-14)9-22/h13-18H,1-12H2,(H,26,29)
- Stored Murcko scaffold
- n1cnn(c1)C23CC4CC(CC([CH]NC56CC7CC(CC(C7)C5)C6)(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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.972 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.766
- 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 · 17387708