Structure of molecule 49711

Molecule card · MolClass #49711

24784417

24784417: 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
24784417Mitochondrial Fusion · compound_name
MolClass ID
49711
InChIKey
VUTXFBWRJVXOIR-BQWARBPISA-N
Canonical SMILES
CC2CC(=Cc1ccncc1)C(=O)C(C2)=Cc3ccncc3
Standard InChI
InChI=1S/C19H18N2O/c1-14-10-17(12-15-2-6-20-7-3-15)19(22)18(11-14)13-16-4-8-21-9-5-16/h2-9,12-14H,10-11H2,1H3/b17-12-,18-13+
Stored Murcko scaffold
n1ccc(cc1)C=C2[CH]C(=Cc3ccncc3)CCC2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
42.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
290.36 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.505
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 · 24784417