Molecule card · MolClass #16808

1970996

1970996: 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: 16808
InChIKey: ULBAOPROOQJSNU-GDNBJRDFSA-N
Canonical SMILES: CC4=NN(c1ccc(c(c1)C(=O)O)Cl)C(=O)C4(=Cc2ccc(o2)c3cc(ccc3Cl)[N+](=O)[O-])
Standard InChI: InChI=1S/C22H13Cl2N3O6/c1-11-15(21(28)26(25-11)12-2-5-19(24)17(8-12)22(29)30)10-14-4-7-20(33-14)16-9-13(27(31)32)3-6-18(16)23/h2-10H,1H3,(H,29,30)/b15-10-
Stored Murcko scaffold: N1=CC(=Cc2oc(cc2)-c3ccccc3)[CH]N1c4ccccc4

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.

Cc1nn(c(=O)c1=Cc1oc(cc1)c1ccc(cc1)C(O)=O)c1ccc(cc1)S(N)(=O)=O#151384

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.262 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.799; 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 · 1970996