Molecule card · MolClass #46331

864994

864994: 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: 864994Mitochondrial Fusion · compound_name
MolClass ID: 46331
InChIKey: KWEFYHLMQCAPSI-QAETUUGQSA-N
Canonical SMILES: CC(C)C(NC(=O)C1CSCN1(C(=O)OC(C)(C)C))C(=O)NCC2CCC(CC2)C(=O)O
Standard InChI: InChI=1S/C22H37N3O6S/c1-13(2)17(19(27)23-10-14-6-8-15(9-7-14)20(28)29)24-18(26)16-11-32-12-25(16)21(30)31-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)/t14-,15-,16-,17-/m0/s1
Stored Murcko scaffold: [N]1CSCC1[CH]NC[CH]NCC2CCCCC2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.613 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.218; 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 · 864994