Molecule card · MolClass #36423

24785605

24785605: 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: 24785605Mitochondrial Fusion · compound_name
MolClass ID: 36423
InChIKey: CHKOUDPIGODPOW-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(CNC(=O)C(C)n1cc(cn1)[N+](=O)[O-])c3ccccc3(n2)
Standard InChI: InChI=1S/C17H17N5O3/c1-11-7-13(15-5-3-4-6-16(15)20-11)8-18-17(23)12(2)21-10-14(9-19-21)22(24)25/h3-7,9-10,12H,8H2,1-2H3,(H,18,23)
Stored Murcko scaffold: n1ccc(c2ccccc12)CN[CH]Cn3nccc3

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.64; 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 · 24785605