Molecule card · MolClass #41067

24835529

24835529: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24835529Mitochondrial Fusion · compound_name
MolClass ID: 41067
InChIKey: LFWRNBBHBHBODY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(O)c1)c3onc(C)c3(c2cscn2)
Standard InChI: InChI=1S/C14H12N2O3S/c1-8-13(11-6-20-7-15-11)14(19-16-8)10-4-3-9(18-2)5-12(10)17/h3-7,17H,1-2H3
Stored Murcko scaffold: n1oc(-c2ccccc2)c(c1)-c3ncsc3

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.

3717625#28395
3714272#38206
24834411#41263
14745654#41613

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.149; 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 · 24835529