Molecule card · MolClass #80335

BTB 07082

BTB 07082: 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 07082Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80335
InChIKey: USPMXMITKGMMIR-UKTHLTGXSA-N
Canonical SMILES: N#CC(=Cc1ccc(cc1)C(F)(F)F)c2ccc(O)cc2
Standard InChI: InChI=1S/C16H10F3NO/c17-16(18,19)14-5-1-11(2-6-14)9-13(10-20)12-3-7-15(21)8-4-12/h1-9,21H/b13-9+
Stored Murcko scaffold: c1ccc(cc1)C=Cc2ccccc2

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.

LOPAC 01042#697
LOPAC 01122#842
LOPAC 00461#1030
LOPAC 00203#1115
Diethylstilbestrol#1851
PINOSYLVIN METHYL ETHER#2072
TRIACETYLRESVERATROL#2122
DIETHYLSTILBESTROL#2144
RESVERATROL#2159
RESVERATROL 4'-METHYL ETHER#2204
N,N,N-trimethyl-1-(4-trans-stilbenoxy)-2-propylammonium iodide#2352
MG 624#2356
74518-99-3#2471
81-11-8#2723
130-80-3#2874
108618-29-7#3419
118745-12-3#3965
843-23-2#4008
621-96-5#4300
4309-66-4#5204

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.394; 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 · BTB 07082