Structure of molecule 17034

Molecule card · MolClass #17034

1922345

1922345: 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

MolClass ID
17034
InChIKey
CYJRBEVGCWBRJN-KNTRCKAVSA-N
Canonical SMILES
CC(=O)C3C(=O)c1c(cccc1[N+](=O)[O-])C3(=Nc2ccccc2Cl)
Standard InChI
InChI=1S/C17H11ClN2O4/c1-9(21)14-16(19-12-7-3-2-6-11(12)18)10-5-4-8-13(20(23)24)15(10)17(14)22/h2-8,14H,1H3/b19-16+
Stored Murcko scaffold
N(c1ccccc1)=C2c3ccccc3[CH]C2

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
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
89.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.734 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.034
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 · 1922345