Molecule card · MolClass #40192

24794399

24794399: 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: 24794399Mitochondrial Fusion · compound_name
MolClass ID: 40192
InChIKey: HREHKDRBVQDLEQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2=C(C)N(C)C(=O)NC2(c1ccc(O)c(c1)Cl)
Standard InChI: InChI=1S/C14H15ClN2O4/c1-7-11(13(19)21-3)12(16-14(20)17(7)2)8-4-5-10(18)9(15)6-8/h4-6,12,18H,1-3H3,(H,16,20)
Stored Murcko scaffold: [N]1C=CC(N[CH]1)c2ccccc2

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.

1774586#17216
46500110#32120
4254617#46621
4245968#47113
4242481#48450
CCOC(=O)C1C(NC(=S)N(C)C=1C)c1ccccc1#152195

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.737; 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 · 24794399