Molecule card · MolClass #46332
17388087
17388087: 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
- 17388087Mitochondrial Fusion · compound_name
- MolClass ID
- 46332
- InChIKey
- DKLBAZQPAMVQEU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN(C(=O)CN1CCC(CC1)n3nnc2cc(C)ccc23)c4ccccc4
- Standard InChI
- InChI=1S/C24H29N5O3/c1-3-32-24(31)17-28(19-7-5-4-6-8-19)23(30)16-27-13-11-20(12-14-27)29-22-10-9-18(2)15-21(22)25-26-29/h4-10,15,20H,3,11-14,16-17H2,1-2H3
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3CCN(C[CH][N]c4ccccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.843
- 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 · 17388087