Molecule card · MolClass #10994

653669

653669: 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: 653669HSP90 PPI Inhibition · compound_name
MolClass ID: 10994
InChIKey: FTVQHABQGQPSRO-UHFFFAOYSA-N
Canonical SMILES: CCSc1nc(ccc1(C#N))c2ccc(cc2)OC
Standard InChI: InChI=1S/C15H14N2OS/c1-3-19-15-12(10-16)6-9-14(17-15)11-4-7-13(18-2)8-5-11/h4-9H,3H2,1-2H3
Stored Murcko scaffold: n1ccccc1-c2ccccc2

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 00548#715
5-allyl-2-(4-nitrophenyl)pyridine#2080
1522012#12517
1464645#12522
1548255#12525
1322670#12527
1919228#12613
1915740#12802
1916148#12861
1917890#13089
1271756#13454
1343336#13543
1117903#13560
1655784#17385
24817024#29482
24817615#30470
4240563#31816
14722505#33461
17402309#33738
17409756#39577

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.626; 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 · 653669