Molecule card · MolClass #40735

17512917

17512917: 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: 17512917Mitochondrial Fusion · compound_name
MolClass ID: 40735
InChIKey: QPTLBAXNYGFGCH-UHFFFAOYSA-N
Canonical SMILES: O=C4NC(c1ccc(o1)c2ccccc2[N+](=O)[O-])C(C(=O)c3ccccc3)C(O)(N4)C(F)(F)F
Standard InChI: InChI=1S/C22H16F3N3O6/c23-22(24,25)21(31)17(19(29)12-6-2-1-3-7-12)18(26-20(30)27-21)16-11-10-15(34-16)13-8-4-5-9-14(13)28(32)33/h1-11,17-18,31H,(H2,26,27,30)
Stored Murcko scaffold: o1c(ccc1C2N[CH]NCC2[CH]c3ccccc3)-c4ccccc4

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.

17506118#41427
17506116#42210

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.055; 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 · 17512917