Molecule card · MolClass #2929

NOCAS_M393

NOCAS_M393: 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: 2929
InChIKey: KDCQBIOHORLNCR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2=C(C)N=C(COC(N)=O)C(=C(O)OC(C)C)C2(c1cccc(c1Cl)Cl)
Standard InChI: InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,26H,8H2,1-4H3,(H2,23,27)
Stored Murcko scaffold: N=1C=CC([CH]C1)c2ccccc2

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.

856004#52436

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.283; 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.

Toxicity Benchmark
Dataset #5 · NOCAS_M393