Molecule card · MolClass #37558

24816228

24816228: 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: 24816228Mitochondrial Fusion · compound_name
MolClass ID: 37558
InChIKey: JOTGZHHDHITSSG-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1cccc(c1)c3ncc2ccccn23
Standard InChI: InChI=1S/C13H9N3O2/c17-16(18)11-6-3-4-10(8-11)13-14-9-12-5-1-2-7-15(12)13/h1-9H
Stored Murcko scaffold: n1cc2ccccn2c1-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.

2067985#17176
4258101#31575
24808440#36464
24804729#36529
17409090#36768
24808412#36946
14725925#36980
c1ccc(cc1)c1ncc2C=CC=Cn21#154460

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.23 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.53; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24816228