Molecule card · MolClass #48631
24787547
24787547: 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
- 24787547Mitochondrial Fusion · compound_name
- MolClass ID
- 48631
- InChIKey
- TVJHGTHPELEPOW-YBFXNURJSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)N4C(=O)C(=Cc2cc(C)n(c2(C))c3ccc(C)cn3)C(=O)NC4=S
- Standard InChI
- InChI=1S/C25H24N4O4S/c1-14-6-9-22(26-13-14)28-15(2)10-17(16(28)3)11-19-23(30)27-25(34)29(24(19)31)20-8-7-18(32-4)12-21(20)33-5/h6-13H,1-5H3,(H,27,30,34)/b19-11+
- Stored Murcko scaffold
- n1ccccc1-n2ccc(C=C3[CH]N[CH]N([CH]3)c4ccccc4)c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.549 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.24
- 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 · 24787547