Molecule card · MolClass #10709

766823

766823: 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: 766823HSP90 PPI Inhibition · compound_name
MolClass ID: 10709
InChIKey: YCPIUHSPCGFCQJ-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(C)cc2(NCc1cc(OC)c(cc1(OC))OC)
Standard InChI: InChI=1S/C18H23NO4/c1-12-6-7-15(20-2)14(8-12)19-11-13-9-17(22-4)18(23-5)10-16(13)21-3/h6-10,19H,11H2,1-5H3
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
833981#10663
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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.207; 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 · 766823