Molecule card · MolClass #7975

131-73-7

131-73-7: 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: 7975
InChIKey: CBCIHIVRDWLAME-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c2cc(c(Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c2)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H
Stored Murcko scaffold: c1ccc(cc1)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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 270.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.208 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.018; 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 · 131-73-7