Structure of molecule 17626

Molecule card · MolClass #17626

1925363

1925363: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
22403365Mitochondrial Fusion · compound_name
MolClass ID
17626
InChIKey
CMNCXFJVZMACFP-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)n3cnc(N)c3(C(=O)c2cccc(c2)[N+](=O)[O-])
Standard InChI
InChI=1S/C17H14N4O4/c1-25-14-7-5-12(6-8-14)20-10-19-17(18)15(20)16(22)11-3-2-4-13(9-11)21(23)24/h2-10H,18H2,1H3
Stored Murcko scaffold
n1cc([CH]c2ccccc2)n(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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
113.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.318 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.475
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1925363

  • Mitochondrial Fusion

    Dataset #19 · 22403365