Structure of molecule 46363

Molecule card · MolClass #46363

14744170

14744170: 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
14744170Mitochondrial Fusion · compound_name
MolClass ID
46363
InChIKey
NOLFVWIVGUIDAF-UHFFFAOYSA-N
Canonical SMILES
Cc5c(CCOC(=O)CC23(CC1CC(CC(C1)C2)C3))sc[n+]5(CC(=O)c4ccc(cc4)Br)
Standard InChI
InChI=1S/C26H31BrNO3S/c1-17-24(32-16-28(17)15-23(29)21-2-4-22(27)5-3-21)6-7-31-25(30)14-26-11-18-8-19(12-26)10-20(9-18)13-26/h2-5,16,18-20H,6-15H2,1H3/q+1
Stored Murcko scaffold
O([CH]CC12CC3CC(CC(C3)C1)C2)CCc4sc[n+](c4)C[CH]c5ccccc5

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
75.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
517.5 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.782
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 · 14744170