Molecule card · MolClass #8552

75888-03-8

75888-03-8: 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: 8552
InChIKey: NITMRIAAAKECLS-IZZDOVSWSA-N
Canonical SMILES: O=C2NCCCN2(N=Cc1ccc(o1)[N+](=O)[O-])
Standard InChI: InChI=1S/C9H10N4O4/c14-9-10-4-1-5-12(9)11-6-7-2-3-8(17-7)13(15)16/h2-3,6H,1,4-5H2,(H,10,14)/b11-6+
Stored Murcko scaffold: N(=Cc1occc1)N2[CH]NCCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 238.2 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.723; 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.

Ames Categorization
Dataset #6 · 75888-03-8