Molecule card · MolClass #35834

855663

855663: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 855663Mitochondrial Fusion · compound_name
MolClass ID: 35834
InChIKey: FBRAWBYQGRLCEK-AVVSTMBFSA-N
Canonical SMILES: CCCC(=O)OC3(C(C)CC2C4CCC1=CC(=O)C=CC1(C)C4(F)(C(=O)CC23(C)))(C(=O)CCl)
Standard InChI: InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1
Stored Murcko scaffold: [CH]1C=CC2C(=C1)CCC3C2[CH]CC4CCCC43

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.

Prednisone#1496
PREDNISONE#2236
53-03-2#4714
1273#11885

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.982 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.938; 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 · 855663