Molecule card · MolClass #80633

RJC 01829

RJC 01829: 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: RJC 01829Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80633
InChIKey: BYFFOBTUCVRBOH-VOKWCDJLSA-N
Canonical SMILES: O=C(C=C2Nc3ccccc3(NC2(=CC(=O)c1ccc(cc1)Cl)))c4ccc(cc4)Cl
Standard InChI: InChI=1S/C24H16Cl2N2O2/c25-17-9-5-15(6-10-17)23(29)13-21-22(28-20-4-2-1-3-19(20)27-21)14-24(30)16-7-11-18(26)12-8-16/h1-14,27-28H/b21-13-,22-14+
Stored Murcko scaffold: c1ccc(cc1)[CH]C=C2Nc3ccccc3NC2=C[CH]c4ccccc4

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.

O=C(C=C1Nc2ccccc2NC1=CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1#150850

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.646; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 01829