Molecule card · MolClass #46777

24802634

24802634: 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: 24802634Mitochondrial Fusion · compound_name
MolClass ID: 46777
InChIKey: PTOBSMRPBZWVCO-UHFFFAOYSA-N
Canonical SMILES: CCN1C(=O)CC(C(=O)OC)=C1(C)
Standard InChI: InChI=1S/C9H13NO3/c1-4-10-6(2)7(5-8(10)11)9(12)13-3/h4-5H2,1-3H3
Stored Murcko scaffold: [N]1C=CC[CH]1

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.

17415093#31579
14726695#31704
14737267#46553

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 46.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 183.205 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.119; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24802634