Molecule card · MolClass #5699

83621-06-1

83621-06-1: 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: 5699
InChIKey: JMFOSJNGKJCTMJ-UHFFFAOYSA-N
Canonical SMILES: CC(=C(OCCOc1ccc(cc1)Cl)c2ccc(cc2Cl)Cl)n3ccnc3
Standard InChI: InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3
Stored Murcko scaffold: n1ccn(c1)C=C(OCCOc2ccccc2)c3ccccc3

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.

83621-06-1#8077

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.721 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.485; 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 · 83621-06-1