Molecule card · MolClass #45517

24827147

24827147: 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: 24827147Mitochondrial Fusion · compound_name
MolClass ID: 45517
InChIKey: ZHOKERRKGCYCHX-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1ccc(cc1)n3nncc3(c2ccc(cc2)[N+](=O)[O-])
Standard InChI: InChI=1S/C16H12N4O3/c1-11(21)12-2-6-14(7-3-12)19-16(10-17-18-19)13-4-8-15(9-5-13)20(22)23/h2-10H,1H3
Stored Murcko scaffold: n1nn(-c2ccccc2)c(c1)-c3ccccc3

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.

49672039#33740
3713440#36637
16952653#42490

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.937; 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 · 24827147