Molecule card · MolClass #7776

37962-27-9

37962-27-9: 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: 7776
InChIKey: IUTJYHSRMXYBAA-NYNQDTEKSA-N
Canonical SMILES: O=C(C=Cc1ccc(o1)[N+](=O)[O-])NN=Cc2ccc(o2)[N+](=O)[O-]
Standard InChI: InChI=1S/C12H8N4O7/c17-10(4-1-8-2-5-11(22-8)15(18)19)14-13-7-9-3-6-12(23-9)16(20)21/h1-7H,(H,14,17)/b4-1+,13-7+
Stored Murcko scaffold: N(=Cc1occc1)N[CH]C=Cc2occc2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.215 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.794; 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 · 37962-27-9