Molecule card · MolClass #38735

24836442

24836442: 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: 24836442Mitochondrial Fusion · compound_name
MolClass ID: 38735
InChIKey: HWLFDIBNPFVRLG-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(OCC(=O)c1cc(C)n(CC(F)(F)F)c1(C))c(n2)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H16F3N3O4/c1-9-4-5-14(15(20-9)22(24)25)26-7-13(23)12-6-10(2)21(11(12)3)8-16(17,18)19/h4-6H,7-8H2,1-3H3
Stored Murcko scaffold: n1cccc(OC[CH]c2cc[nH]c2)c1

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.

24825339#31126
24840445#38083

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.897; 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 · 24836442