Molecule card · MolClass #50743

17433807

17433807: 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: 17433807Mitochondrial Fusion · compound_name
MolClass ID: 50743
InChIKey: ANEKFIJIDVYPOG-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)C3=NN(C(=O)c2ccccc23)c4cccc(c4)C(F)(F)F
Standard InChI: InChI=1S/C21H13F3N2O2/c22-21(23,24)14-4-3-5-15(12-14)26-20(28)18-7-2-1-6-17(18)19(25-26)13-8-10-16(27)11-9-13/h1-12,27H
Stored Murcko scaffold: N1=C(c2ccccc2)c3ccccc3[CH]N1c4ccccc4

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.

17414367#33931
Cc1ccc(cc1C)C1=NN(c2ccccc2)C(=O)c2ccccc21#154441

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.809; 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 · 17433807