Structure of molecule 36498

Molecule card · MolClass #36498

14741557

14741557: 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
14741557Mitochondrial Fusion · compound_name
MolClass ID
36498
InChIKey
OUFBUYWQNZNBRN-HKWRFOASSA-N
Canonical SMILES
CC[N+]1(C)(CCC(CC1)=C3c4ccccc4(CC(=O)c2c3(ccs2)))
Standard InChI
InChI=1S/C21H24NOS/c1-3-22(2)11-8-15(9-12-22)20-17-7-5-4-6-16(17)14-19(23)21-18(20)10-13-24-21/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3/q+1/b20-15-
Stored Murcko scaffold
s1ccc2c1[CH]Cc3ccccc3C2=C4CC[NH2+]CC4

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
45.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.488 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.691
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14741557