Molecule card · MolClass #40356
24799904
24799904: 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
- 24799904Mitochondrial Fusion · compound_name
- MolClass ID
- 40356
- InChIKey
- OERKBRMJIPPCKV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc(CCNC(=O)CC2C(=O)NCCN2(Cc1ccoc1))nc4CCCCc34
- Standard InChI
- InChI=1S/C22H29N5O3/c1-15-17-4-2-3-5-18(17)26-20(25-15)6-8-23-21(28)12-19-22(29)24-9-10-27(19)13-16-7-11-30-14-16/h7,11,14,19H,2-6,8-10,12-13H2,1H3,(H,23,28)(H,24,29)
- Stored Murcko scaffold
- n1cc2c(nc1CCN[CH]CC3[CH]NCCN3Cc4cocc4)CCCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.293
- 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 · 24799904