Molecule card · MolClass #10118

3235205

3235205: 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: 3235205HSP90 PPI Inhibition · compound_name
MolClass ID: 10118
InChIKey: DWZRQJHEUIJPPG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)Oc2ncc3N=C(C(=O)N(CCC#N)c3(n2))c4cn(C)c5ccccc45
Standard InChI: InChI=1S/C25H20N6O3/c1-30-15-19(18-6-3-4-7-21(18)30)22-24(32)31(13-5-12-26)23-20(28-22)14-27-25(29-23)34-17-10-8-16(33-2)9-11-17/h3-4,6-11,14-15H,5,13H2,1-2H3
Stored Murcko scaffold: n1cc2nc(cnc2nc1Oc3ccccc3)-c4c[nH]c5ccccc54

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.

3234586#10139
3233015#10519

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.97; 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 · 3235205