Structure of molecule 36867

Molecule card · MolClass #36867

24815904

24815904: 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
24815904Mitochondrial Fusion · compound_name
MolClass ID
36867
InChIKey
RDKOIBFYQJHVRZ-UHFFFAOYSA-N
Canonical SMILES
CC1CSc3n1c(c[n+]3(c2cccc(c2)C(F)(F)F))c4ccccc4
Standard InChI
InChI=1S/C19H16F3N2S/c1-13-12-25-18-23(16-9-5-8-15(10-16)19(20,21)22)11-17(24(13)18)14-6-3-2-4-7-14/h2-11,13H,12H2,1H3/q+1
Stored Murcko scaffold
S1c2n(c(c[n+]2-c3ccccc3)-c4ccccc4)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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
34.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.406 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.771
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 · 24815904