Molecule card · MolClass #49837
24708222
24708222: 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
- 24708222Mitochondrial Fusion · compound_name
- MolClass ID
- 49837
- InChIKey
- TWXOQDGTUYIOBA-JEBMXCGPSA-N
- Canonical SMILES
- CCCC1CC1(CCC)C(NP(=O)(c2ccccc2)c3ccccc3)c4ccc(cc4)C(=O)OC
- Standard InChI
- InChI=1S/C30H36NO3P/c1-4-12-25-22-30(25,21-5-2)28(23-17-19-24(20-18-23)29(32)34-3)31-35(33,26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-11,13-20,25,28H,4-5,12,21-22H2,1-3H3,(H,31,33)/t25-,28+,30-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)P(NC(c2ccccc2)C3CC3)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.587 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.638
- 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 · 24708222