Molecule card · MolClass #48050

862400

862400: 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: 862400Mitochondrial Fusion · compound_name
MolClass ID: 48050
InChIKey: KOWXEOKQUJEIQD-JSGCOSHPSA-N
Canonical SMILES: CC(NC(=O)C1CCN(CC1)C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(=O)O
Standard InChI: InChI=1S/C19H33N3O6S/c1-12(17(25)26)20-15(23)13-6-9-22(10-7-13)16(24)14(8-11-29-5)21-18(27)28-19(2,3)4/h12-14H,6-11H2,1-5H3,(H,20,23)(H,21,27)(H,25,26)/t12-,14-/m0/s1
Stored Murcko scaffold: [N]1CCCCC1

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.

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.56; 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 · 862400