Molecule card · MolClass #7563

1672-88-4

1672-88-4: 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: 7563
InChIKey: DECBQELQORZLLP-UAIOPKHMSA-N
Canonical SMILES: O=C2CN(N=CC=Cc1ccc(o1)[N+](=O)[O-])C(=O)N2
Standard InChI: InChI=1S/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16)/b2-1+,11-5+
Stored Murcko scaffold: N(=CC=Cc1occc1)N2[CH]N[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.

No other molecules currently have this stored scaffold.

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.195 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.179; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 1672-88-4