Structure of molecule 16019

Molecule card · MolClass #16019

1786202

1786202: 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
16019
InChIKey
ARUWGFBKYWFXFT-UHFFFAOYSA-N
Canonical SMILES
COc2ccccc2(NC(=O)Cn1cnc(n1)[N+](=O)[O-])
Standard InChI
InChI=1S/C11H11N5O4/c1-20-9-5-3-2-4-8(9)13-10(17)6-15-7-12-11(14-15)16(18)19/h2-5,7H,6H2,1H3,(H,13,17)
Stored Murcko scaffold
n1cnn(c1)C[CH]Nc2ccccc2

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
112.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
277.237 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.294
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 · 1786202