Molecule card · MolClass #38960

17401193

17401193: 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: 17401193Mitochondrial Fusion · compound_name
MolClass ID: 38960
InChIKey: KKBPVHRLGDZJFG-UHFFFAOYSA-N
Canonical SMILES: N#Cc1cc(c(c(c1)[N+](=O)[O-])n3nnc2ccccc23)[N+](=O)[O-]
Standard InChI: InChI=1S/C13H6N6O4/c14-7-8-5-11(18(20)21)13(12(6-8)19(22)23)17-10-4-2-1-3-9(10)15-16-17/h1-6H
Stored Murcko scaffold: n1nn(-c2ccccc2)c3ccccc13

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.

22412426#29772
49647144#31321
26664337#32851
17432672#37336

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.225 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.077; 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 · 17401193