Structure of molecule 40965

Molecule card · MolClass #40965

852034

852034: 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
852034Mitochondrial Fusion · compound_name
MolClass ID
40965
InChIKey
DVCJGFJRSDTNCH-UHFFFAOYSA-N
Canonical SMILES
COc4ccccc4(NC(=O)C3=C(C)N=C1CCCC(O)=C1C3(c2ccc(C)o2))
Standard InChI
InChI=1S/C23H24N2O4/c1-13-11-12-19(29-13)22-20(14(2)24-16-8-6-9-17(26)21(16)22)23(27)25-15-7-4-5-10-18(15)28-3/h4-5,7,10-12,22,26H,6,8-9H2,1-3H3,(H,25,27)
Stored Murcko scaffold
N=1C=C([CH]Nc2ccccc2)C(c3occc3)C4=CCCCC14

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
84.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.449 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.851
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 · 852034