Molecule card · MolClass #80369

CD 01803

CD 01803: 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

Imported compound names: CD 01803Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80369
InChIKey: ZWJZYGYAGPZXBU-KVSWJAHQSA-N
Canonical SMILES: Cc1c(C)c(C)c(c(C)c1(C))C(=O)c2ccc(cc2)N=Cc3cc(cc(c3(O))Cl)Cl
Standard InChI: InChI=1S/C25H23Cl2NO2/c1-13-14(2)16(4)23(17(5)15(13)3)25(30)18-6-8-21(9-7-18)28-12-19-10-20(26)11-22(27)24(19)29/h6-12,29H,1-5H3/b28-12+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(cc2)[CH]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.

Cc1c(C)c(C)c(C(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3O)cc2)c(C)c1C#150779

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.953; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 01803