Molecule card · MolClass #8390

111070-57-6

111070-57-6: 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: 8390
InChIKey: CNYYGYFEOIWWIH-HZHRSRAPSA-N
Canonical SMILES: O=C3C=C(C=C(c1ccccc1)N3(N=Cc2ccc(o2)[N+](=O)[O-]))c4ccccc4
Standard InChI: InChI=1S/C22H15N3O4/c26-21-14-18(16-7-3-1-4-8-16)13-20(17-9-5-2-6-10-17)24(21)23-15-19-11-12-22(29-19)25(27)28/h1-15H/b23-15+
Stored Murcko scaffold: N(=Cc1occc1)N2[CH]C=C(C=C2c3ccccc3)c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.923; 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 · 111070-57-6