Molecule card · MolClass #42210

17506116

17506116: 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: 17506116Mitochondrial Fusion · compound_name
MolClass ID: 42210
InChIKey: KPZXGJQJCQTHMA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)C2C(NC(=O)NC2(O)C(F)(F)F)c3ccc(o3)c4ccccc4[N+](=O)[O-]
Standard InChI: InChI=1S/C23H18F3N3O7/c1-35-13-8-6-12(7-9-13)20(30)18-19(27-21(31)28-22(18,32)23(24,25)26)17-11-10-16(36-17)14-4-2-3-5-15(14)29(33)34/h2-11,18-19,32H,1H3,(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
17506118#41427

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.97; 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 · 17506116