Molecule card · MolClass #47577
24841684
24841684: 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
- 24841684Mitochondrial Fusion · compound_name
- MolClass ID
- 47577
- InChIKey
- BDHKBJOWVLQPMI-ZQIUZPCESA-N
- Canonical SMILES
- CCOC2OC(=CC(C1CCCCC1)C2(CCCO))C(N)=O
- Standard InChI
- InChI=1S/C17H29NO4/c1-2-21-17-13(9-6-10-19)14(11-15(22-17)16(18)20)12-7-4-3-5-8-12/h11-14,17,19H,2-10H2,1H3,(H2,18,20)/t13-,14-,17-/m0/s1
- Stored Murcko scaffold
- O1C=CC(CC1)C2CCCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.251
- 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 · 24841684