Molecule card · MolClass #51262

17387196

17387196: 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: 17387196Mitochondrial Fusion · compound_name
MolClass ID: 51262
InChIKey: XDFLMQUBJVLWBF-MFKUBSTISA-N
Canonical SMILES: CCCc1ccc(cc1)c3cc(C(=O)NN=Cc2ccc(o2)[N+](=O)[O-])c4ccccc4(n3)
Standard InChI: InChI=1S/C24H20N4O4/c1-2-5-16-8-10-17(11-9-16)22-14-20(19-6-3-4-7-21(19)26-22)24(29)27-25-15-18-12-13-23(32-18)28(30)31/h3-4,6-15H,2,5H2,1H3,(H,27,29)/b25-15+
Stored Murcko scaffold: N(=Cc1occc1)N[CH]c2cc(nc3ccccc32)-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.36; 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 · 17387196