Molecule card · MolClass #41644
16952577
16952577: 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
- 16952577Mitochondrial Fusion · compound_name
- MolClass ID
- 41644
- InChIKey
- JIJYDTCUDNUYGG-FMQZQXMHSA-N
- Canonical SMILES
- CCOC(=O)C=C4N(CC(=O)NC23(CC1CC(CC(C1)C2)C3))C(=O)CS4
- Standard InChI
- InChI=1S/C19H26N2O4S/c1-2-25-18(24)6-17-21(16(23)11-26-17)10-15(22)20-19-7-12-3-13(8-19)5-14(4-12)9-19/h6,12-14H,2-5,7-11H2,1H3,(H,20,22)/b17-6-
- Stored Murcko scaffold
- S1[CH]N([CH]C1)C[CH]NC23CC4CC(CC(C4)C2)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.42
- 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 · 16952577