Molecule card · MolClass #47652

17407412

17407412: 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: 17407412Mitochondrial Fusion · compound_name
MolClass ID: 47652
InChIKey: NEKFFTDGRGZXKK-UHFFFAOYSA-N
Canonical SMILES: O=C(NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C35(CN(Cc2ccccc2)CC5(C(=NO3)c4cccc(c4)[N+](=O)[O-]))
Standard InChI: InChI=1S/C28H22F6N4O4/c29-27(30,31)20-9-18(10-21(12-20)28(32,33)34)13-35-25(39)26-16-37(14-17-5-2-1-3-6-17)15-23(26)24(36-42-26)19-7-4-8-22(11-19)38(40)41/h1-12,23H,13-16H2,(H,35,39)
Stored Murcko scaffold: N=1OC2([CH]NCc3ccccc3)CN(Cc4ccccc4)CC2C1c5ccccc5

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.

17410087#43876
17407409#47284
17407417#48157
17407380#48390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 592.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.994; 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 · 17407412