Molecule card · MolClass #80313

BTB 01594

BTB 01594: 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 01594Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80313
InChIKey: MJZDVFPUVGOBSW-AWNSZPOUSA-N
Canonical SMILES: Cc3ccc(NC(=O)c2ccccc2(N=Cc1cc(cc(c1(O))Cl)Cl))c(c3)N=Cc4cc(cc(c4(O))Cl)Cl
Standard InChI: InChI=1S/C28H19Cl4N3O3/c1-15-6-7-24(25(8-15)34-14-17-10-19(30)12-22(32)27(17)37)35-28(38)20-4-2-3-5-23(20)33-13-16-9-18(29)11-21(31)26(16)36/h2-14,36-37H,1H3,(H,35,38)/b33-13+,34-14+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccccc2[CH]Nc3ccccc3N=Cc4ccccc4

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(NC(=O)c2ccccc2N=Cc2cc(Cl)cc(Cl)c2O)c(N=Cc2cc(Cl)cc(Cl)c2O)c1#150755

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 587.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.814; 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 01594