Molecule card · MolClass #66313

BTB 02990

BTB 02990: 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 02990Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 66313
InChIKey: YNOHIMAMOPQYQV-OQLLNIDSSA-N
Canonical SMILES: O=[N+]([O-])c2ccc(C=NCCSc1ccc(cc1)Cl)s2
Standard InChI: InChI=1S/C13H11ClN2O2S2/c14-10-1-3-11(4-2-10)19-8-7-15-9-12-5-6-13(20-12)16(17)18/h1-6,9H,7-8H2/b15-9+
Stored Murcko scaffold: N(=Cc1sccc1)CCSc2ccccc2

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=[N+]([O-])c1ccc(C=NCCSc2ccc(Cl)cc2)s1#151761

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.824 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.986; 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 02990