Structure of molecule 39451

Molecule card · MolClass #39451

4246133

4246133: 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
4246133Mitochondrial Fusion · compound_name
MolClass ID
39451
InChIKey
VIBCGVZHVADWJV-UHFFFAOYSA-N
Canonical SMILES
CCCOC2(NC(=O)c1ccccc1)(C(C)=CC(=O)C=C2(C))
Standard InChI
InChI=1S/C18H21NO3/c1-4-10-22-18(13(2)11-16(20)12-14(18)3)19-17(21)15-8-6-5-7-9-15/h5-9,11-12H,4,10H2,1-3H3,(H,19,21)
Stored Murcko scaffold
c1ccc(cc1)[CH]NC2C=C[CH]C=C2

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.

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
55.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
299.365 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.089
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 · 4246133