Molecule card · MolClass #18066

1938038

1938038: 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: 18066
InChIKey: DUOMIXYZNGEHMO-UHFFFAOYSA-N
Canonical SMILES: COc2ccccc2(NN=C1C(=O)NC(=O)NC1(=O))
Standard InChI: InChI=1S/C11H10N4O4/c1-19-7-5-3-2-4-6(7)14-15-8-9(16)12-11(18)13-10(8)17/h2-5,14H,1H3,(H2,12,13,16,17,18)
Stored Murcko scaffold: N(Nc1ccccc1)=C2[CH]N[CH]N[CH]2

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.

24796761#39973
24788157#40317

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.222 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.714; 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.

Auto-fluorescence Prediction
Dataset #13 · 1938038