Molecule card · MolClass #41427

17506118

17506118: 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: 17506118Mitochondrial Fusion · compound_name
MolClass ID: 41427
InChIKey: VPRXUYOVNXDRRE-UHFFFAOYSA-N
Canonical SMILES: O=C4NC(c1ccc(o1)c2ccccc2[N+](=O)[O-])C(C(=O)c3ccc(cc3)Cl)C(O)(N4)C(F)(F)F
Standard InChI: InChI=1S/C22H15ClF3N3O6/c23-12-7-5-11(6-8-12)19(30)17-18(27-20(31)28-21(17,32)22(24,25)26)16-10-9-15(35-16)13-3-1-2-4-14(13)29(33)34/h1-10,17-18,32H,(H2,27,28,31)
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.

17512917#40735
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: 509.82 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.677; 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 · 17506118