Structure of molecule 48699

Molecule card · MolClass #48699

17409899

17409899: 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
17409899Mitochondrial Fusion · compound_name
MolClass ID
48699
InChIKey
YKQZTWYBEMHWMO-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)CNC(=O)C2CC(=NO2)c3ccccc3[N+](=O)[O-]
Standard InChI
InChI=1S/C18H17N3O4/c1-12-6-8-13(9-7-12)11-19-18(22)17-10-15(20-25-17)14-4-2-3-5-16(14)21(23)24/h2-9,17H,10-11H2,1H3,(H,19,22)
Stored Murcko scaffold
N=1OC([CH]NCc2ccccc2)CC1c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
93.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.346 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.671
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 · 17409899