Molecule card · MolClass #40648

24803374

24803374: 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: 24803374Mitochondrial Fusion · compound_name
MolClass ID: 40648
InChIKey: CRUYZMAOBHSDEY-UHFFFAOYSA-N
Canonical SMILES: CCOC1=CC=CC(=O)c2c(C)n(c(C)c12)c3ccc(cc3)C(=O)O
Standard InChI: InChI=1S/C20H19NO4/c1-4-25-17-7-5-6-16(22)18-12(2)21(13(3)19(17)18)15-10-8-14(9-11-15)20(23)24/h5-11H,4H2,1-3H3,(H,23,24)
Stored Murcko scaffold: C=1C=Cc2cn(cc2[CH]C1)-c3ccccc3

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.

24804953#29560
CCOC1=CC=CC(=O)c2c(C)n(c(C)c12)c1ccc(OC)cc1#150966

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.917; 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 · 24803374