Molecule card · MolClass #44934
24799340
24799340: 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
- 24799340Mitochondrial Fusion · compound_name
- MolClass ID
- 44934
- InChIKey
- XKUQOPXOBJRPED-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))CN3CCNC(=O)C3(CC(=O)NCc2cnn(C)c2)
- Standard InChI
- InChI=1S/C20H27N5O4/c1-24-12-15(11-23-24)10-22-19(26)9-16-20(27)21-6-7-25(16)13-14-4-5-17(28-2)18(8-14)29-3/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3,(H,21,27)(H,22,26)
- Stored Murcko scaffold
- n1cc(c[nH]1)CN[CH]CC2[CH]NCCN2Cc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.03
- 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 · 24799340