Structure of molecule 24642

Molecule card · MolClass #24642

2371-0019

2371-0019: 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
2371-0019Compound aggregation · compound_name
MolClass ID
24642
InChIKey
LOWDYFOKOPOGTE-UHFFFAOYSA-N
Canonical SMILES
O=C3NC(=O)C4=Cc1ccccc1N(c2ccc(cc2)[N+](=O)[O-])C4(=N3)
Standard InChI
InChI=1S/C17H10N4O4/c22-16-13-9-10-3-1-2-4-14(10)20(15(13)18-17(23)19-16)11-5-7-12(8-6-11)21(24)25/h1-9H,(H,19,22,23)
Stored Murcko scaffold
N=1[CH]N[CH]C2=Cc3ccccc3N(c4ccccc4)C12

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
104.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
334.286 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.764
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.

  • Compound aggregation

    Dataset #16 · 2371-0019