Molecule card · MolClass #40843

3716635

3716635: 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: 3716635Mitochondrial Fusion · compound_name
MolClass ID: 40843
InChIKey: LQHFBHREJULCND-UHFFFAOYSA-N
Canonical SMILES: CN1CCCC(C1)OC(=O)c2cc(ccc2Cl)Br
Standard InChI: InChI=1S/C13H15BrClNO2/c1-16-6-2-3-10(8-16)18-13(17)11-7-9(14)4-5-12(11)15/h4-5,7,10H,2-3,6,8H2,1H3
Stored Murcko scaffold: O([CH]c1ccccc1)C2CNCCC2

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.

859163#42041
24829542#48527

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.774; 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 · 3716635