Molecule card · MolClass #80311

BTB 01473

BTB 01473: 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: BTB 01473Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80311
InChIKey: XFWGBXCAZQDMAN-BHGWPJFGSA-N
Canonical SMILES: Cc2ccc(NS(=O)(=O)c1ccc(cc1)Cl)c(c2)N=Cc3cc(cc(c3(O))Cl)Cl
Standard InChI: InChI=1S/C20H15Cl3N2O3S/c1-12-2-7-18(25-29(27,28)16-5-3-14(21)4-6-16)19(8-12)24-11-13-9-15(22)10-17(23)20(13)26/h2-11,25-26H,1H3/b24-11+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccccc2NSc3ccccc3

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.

Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(N=Cc2cc(Cl)cc(Cl)c2O)c1#150754

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.77 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.966; 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 · BTB 01473