Molecule card · MolClass #48122
860295
860295: 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
- 860295Mitochondrial Fusion · compound_name
- MolClass ID
- 48122
- InChIKey
- QBTJWHHHDNPIGC-HXUWFJFHSA-N
- Canonical SMILES
- CC(C)OC(=O)C3=C(C)OC(N)=C(C#N)C23(C(=O)N(CC(N)=O)c1ccccc12)
- Standard InChI
- InChI=1S/C20H20N4O5/c1-10(2)28-18(26)16-11(3)29-17(23)13(8-21)20(16)12-6-4-5-7-14(12)24(19(20)27)9-15(22)25/h4-7,10H,9,23H2,1-3H3,(H2,22,25)/t20-/m1/s1
- Stored Murcko scaffold
- [N]1[CH]C2(C=COC=C2)c3ccccc13
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
- 9
- 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
- 148.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.519
- 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 · 860295