Molecule card · MolClass #10762

696345

696345: 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: 696345HSP90 PPI Inhibition · compound_name
MolClass ID: 10762
InChIKey: DOUGSUVYRJCTGN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2nc(C#N)c(o2)N3CCCCC3
Standard InChI: InChI=1S/C16H17N3O/c1-12-5-7-13(8-6-12)15-18-14(11-17)16(20-15)19-9-3-2-4-10-19/h5-8H,2-4,9-10H2,1H3
Stored Murcko scaffold: n1cc(oc1-c2ccccc2)N3CCCCC3

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.

2941550#10302
14741042#51481

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.974; 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 · 696345