Molecule card · MolClass #52410
858266
858266: 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
- 858266Mitochondrial Fusion · compound_name
- MolClass ID
- 52410
- InChIKey
- ONCVVDAUQHOFQK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)c3nc4ccccc4(nc3(C(C#N)C(=O)NCCc2ccccc2))
- Standard InChI
- InChI=1S/C27H29N5O3/c1-2-35-27(34)20-13-16-32(17-14-20)25-24(30-22-10-6-7-11-23(22)31-25)21(18-28)26(33)29-15-12-19-8-4-3-5-9-19/h3-11,20-21H,2,12-17H2,1H3,(H,29,33)
- Stored Murcko scaffold
- n1c2ccccc2nc(c1N3CCCCC3)C[CH]NCCc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.552 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.303
- 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 · 858266