Molecule card · MolClass #10067

3238419

3238419: 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: 3238419HSP90 PPI Inhibition · compound_name
MolClass ID: 10067
InChIKey: UUTOABSQIKOQKW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4ccccc4(NC(=O)CSc3nnc(Cc1cccn1(C))n3(c2ccc(C)cc2))
Standard InChI: InChI=1S/C26H27N5O3S/c1-4-34-25(33)21-9-5-6-10-22(21)27-24(32)17-35-26-29-28-23(16-20-8-7-15-30(20)3)31(26)19-13-11-18(2)12-14-19/h5-15H,4,16-17H2,1-3H3,(H,27,32)
Stored Murcko scaffold: n1nc(n(c1SC[CH]Nc2ccccc2)-c3ccccc3)Cc4ccc[nH]4

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.

C677-0085#24986
24838432#34564

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.245; 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 · 3238419