Structure of molecule 46294

Molecule card · MolClass #46294

24828732

24828732: 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
24828732Mitochondrial Fusion · compound_name
MolClass ID
46294
InChIKey
AKSORMFMDHHKDA-UHFFFAOYSA-N
Canonical SMILES
Cn1cc(cc1P(N2CCOCC2)(N3CCOCC3)=S)P(N4CCOCC4)(N5CCOCC5)=S
Standard InChI
InChI=1S/C21H37N5O4P2S2/c1-22-19-20(31(33,23-2-10-27-11-3-23)24-4-12-28-13-5-24)18-21(22)32(34,25-6-14-29-15-7-25)26-8-16-30-17-9-26/h18-19H,2-17H2,1H3
Stored Murcko scaffold
O1CCN(P(c2c[nH]c(c2)P(N3CCOCC3)N4CCOCC4)N5CCOCC5)CC1

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
138.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
549.63 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.996
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 · 24828732