Molecule card · MolClass #40316

24818337

24818337: 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: 24818337Mitochondrial Fusion · compound_name
MolClass ID: 40316
InChIKey: OJBPYWUYKRWALW-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(nc(n1)SC)Oc2ccc(nn2)OCC(N)=O
Standard InChI: InChI=1S/C12H13N5O3S/c1-7-5-11(15-12(14-7)21-2)20-10-4-3-9(16-17-10)19-6-8(13)18/h3-5H,6H2,1-2H3,(H2,13,18)
Stored Murcko scaffold: n1nc(Oc2ncncc2)ccc1

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.

3120095#14975
24823318#29401
14726845#31301
24787741#37983
24810695#37992

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.027; 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 · 24818337