Molecule card · MolClass #47467

4254594

4254594: 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: 4254594Mitochondrial Fusion · compound_name
MolClass ID: 47467
InChIKey: DDFOKSBIRZCFHF-UHFFFAOYSA-N
Canonical SMILES: OCc3nn1c(NC(CC1C(F)(F)F)c2ccccc2)c3Br
Standard InChI: InChI=1S/C14H13BrF3N3O/c15-12-10(7-22)20-21-11(14(16,17)18)6-9(19-13(12)21)8-4-2-1-3-5-8/h1-5,9,11,19,22H,6-7H2
Stored Murcko scaffold: n1ccc2NC(c3ccccc3)CCn12

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.

844269#28629
NC(=O)c1nn2C(CC(Nc2c1Br)c1ccccc1)C(F)(F)F#151131

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.172 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.389; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4254594