Structure of molecule 42897

Molecule card · MolClass #42897

24829122

24829122: 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
24829122Mitochondrial Fusion · compound_name
MolClass ID
42897
InChIKey
DHDHZKHTNUDMEA-UHFFFAOYSA-N
Canonical SMILES
Cc1c([n+]2ccccc2(n1(C)))P(c3ccccc3)(c4ccccc4)=S
Standard InChI
InChI=1S/C21H20N2PS/c1-17-21(23-16-10-9-15-20(23)22(17)2)24(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16H,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)P(c2ccccc2)c3c[nH]c4cccc[n+]43

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
50.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.438 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.587
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 · 24829122