Structure of molecule 48233

Molecule card · MolClass #48233

22404220

22404220: 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
22404220Mitochondrial Fusion · compound_name
MolClass ID
48233
InChIKey
CRLMTXOSSLRQNC-UHFFFAOYSA-N
Canonical SMILES
COCCN(C(=O)CSc2nncn2(c1ccccc1))C=4C(=O)NC(=O)N(Cc3ccccc3)C=4(N)
Standard InChI
InChI=1S/C24H25N7O4S/c1-35-13-12-29(19(32)15-36-24-28-26-16-31(24)18-10-6-3-7-11-18)20-21(25)30(23(34)27-22(20)33)14-17-8-4-2-5-9-17/h2-11,16H,12-15,25H2,1H3,(H,27,33,34)
Stored Murcko scaffold
n1nc(SC[CH][N]C=2[CH]N[CH]N(C2)Cc3ccccc3)n(c1)-c4ccccc4

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
160.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
507.567 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.051
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 · 22404220