Molecule card · MolClass #41811
24791388
24791388: 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
- 24791388Mitochondrial Fusion · compound_name
- MolClass ID
- 41811
- InChIKey
- HSRBWDLELPRFDK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)NN2CC(=O)C(=C2(N))c4nc3ccccc3n4(C)
- Standard InChI
- InChI=1S/C20H19N5O3/c1-24-15-9-4-3-8-14(15)22-19(24)17-16(26)11-25(18(17)21)23-20(27)12-6-5-7-13(10-12)28-2/h3-10H,11,21H2,1-2H3,(H,23,27)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C3=CN(N[CH]c4ccccc4)C[CH]3
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
- 6
- 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
- 102.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.046
- 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 · 24791388