Molecule card · MolClass #47000
14742343
14742343: 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
- 14742343Mitochondrial Fusion · compound_name
- MolClass ID
- 47000
- InChIKey
- RJUHANIGRUFSBE-UHFFFAOYSA-N
- Canonical SMILES
- COc3c(c(F)cc2C(=O)C(=CN(C1CC1)c23)C(=O)O)N4CCN(C(C)C4)C(NCc5ccccc5)=S
- Standard InChI
- InChI=1S/C27H29FN4O4S/c1-16-14-30(10-11-31(16)27(37)29-13-17-6-4-3-5-7-17)23-21(28)12-19-22(25(23)36-2)32(18-8-9-18)15-20(24(19)33)26(34)35/h3-7,12,15-16,18H,8-11,13-14H2,1-2H3,(H,29,37)(H,34,35)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]N2CCN(c3ccc4[CH]C=CN(c4c3)C5CC5)CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 524.609 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.561
- 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 · 14742343