Molecule card · MolClass #36444
24785308
24785308: 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
- 24785308Mitochondrial Fusion · compound_name
- MolClass ID
- 36444
- InChIKey
- QVMLPDKCOPBJLE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC2C(=O)NCCN2(Cc1ccoc1))NCCCn4ncc3ccccc34
- Standard InChI
- InChI=1S/C21H25N5O3/c27-20(22-7-3-9-26-18-5-2-1-4-17(18)13-24-26)12-19-21(28)23-8-10-25(19)14-16-6-11-29-15-16/h1-2,4-6,11,13,15,19H,3,7-10,12,14H2,(H,22,27)(H,23,28)
- Stored Murcko scaffold
- n1cc2ccccc2n1CCCN[CH]CC3[CH]NCCN3Cc4cocc4
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
- 92.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.911
- 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 · 24785308