Molecule card · MolClass #48867
14729490
14729490: 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
- 14729490Mitochondrial Fusion · compound_name
- MolClass ID
- 48867
- InChIKey
- KWBCDTPXEICAEJ-ZSPKOWADSA-N
- Canonical SMILES
- CC25(CC(=O)NC5(N(C(=O)c1cccc(c1)C(F)(F)F)C(C2)c4ccccc4(OC(=O)c3cccc(c3)C(F)(F)F)))
- Standard InChI
- InChI=1S/C29H22F6N2O4/c1-27-14-21(20-10-2-3-11-22(20)41-25(40)17-7-5-9-19(13-17)29(33,34)35)37(26(27)36-23(38)15-27)24(39)16-6-4-8-18(12-16)28(30,31)32/h2-13,21,26H,14-15H2,1H3,(H,36,38)/t21?,26?,27-/m1/s1
- Stored Murcko scaffold
- O([CH]c1ccccc1)c2ccccc2C3N([CH]c4ccccc4)C5N[CH]CC5C3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 576.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.232
- 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 · 14729490