Structure of molecule 41817

Molecule card · MolClass #41817

22412202

22412202: 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
22412202Mitochondrial Fusion · compound_name
MolClass ID
41817
InChIKey
WVOQCXCZFRRWRS-UHFFFAOYSA-N
Canonical SMILES
CC=1CC(O)(N(N=1)C(=O)c2ccc(cc2)Cn3ccc(n3)[N+](=O)[O-])C(F)(F)F
Standard InChI
InChI=1S/C16H14F3N5O4/c1-10-8-15(26,16(17,18)19)23(20-10)14(25)12-4-2-11(3-5-12)9-22-7-6-13(21-22)24(27)28/h2-7,26H,8-9H2,1H3
Stored Murcko scaffold
n1cccn1Cc2ccc(cc2)[CH]N3N=CCC3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
113.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.309 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.79
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 · 22412202