Molecule card · MolClass #80810

BTB 02152

BTB 02152: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: BTB 02152Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80810
InChIKey: HWIPMRQRMIGLLO-KEBDBYFISA-N
Canonical SMILES: O=[N+]([O-])c3ccc(C=Nc1cc(ccc1N2CCOCC2)C(F)(F)F)s3
Standard InChI: InChI=1S/C16H14F3N3O3S/c17-16(18,19)11-1-3-14(21-5-7-25-8-6-21)13(9-11)20-10-12-2-4-15(26-12)22(23)24/h1-4,9-10H,5-8H2/b20-10+
Stored Murcko scaffold: N(=Cc1sccc1)c2ccccc2N3CCOCC3

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=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1#151758

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.179; 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 02152