Structure of molecule 49185

Molecule card · MolClass #49185

24819807

24819807: 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
24819807Mitochondrial Fusion · compound_name
MolClass ID
49185
InChIKey
RRHVKRNPDCPLDF-CYVLTUHYSA-N
Canonical SMILES
CC(C)(C)C1CCC(CC1)=NOC(=O)c2ccc(F)cc2
Standard InChI
InChI=1S/C17H22FNO2/c1-17(2,3)13-6-10-15(11-7-13)19-21-16(20)12-4-8-14(18)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3/b19-15-
Stored Murcko scaffold
N(O[CH]c1ccccc1)=C2CCCCC2

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
38.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
291.361 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.697
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 · 24819807