Molecule card · MolClass #10663

833981

833981: 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: 833981HSP90 PPI Inhibition · compound_name
MolClass ID: 10663
InChIKey: MOTUUYZYYKGOPA-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(cc2(CNc1ccc(O)cc1))Br
Standard InChI: InChI=1S/C14H14BrNO2/c1-18-14-7-2-11(15)8-10(14)9-16-12-3-5-13(17)6-4-12/h2-8,16-17H,9H2,1H3
Stored Murcko scaffold: c1ccc(cc1)NCc2ccccc2

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.

(3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
2045-52-5#2987
92-59-1#5415
833988#10662
766823#10709
1914316#12578
1914321#12579
1914360#12584
1698#20172
1778#20252
ZINC20430546#23589
26660820#33857
22414337#34805
7974262#35365
24821890#49156
22403684#50186
22403589#50187
17505464#50689
17415096#50867
17415143#50868

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.171 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.685; 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.

HSP90 PPI Inhibition
Dataset #9 · 833981