Molecule card · MolClass #11043

650965

650965: 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: 650965HSP90 PPI Inhibition · compound_name
MolClass ID: 11043
InChIKey: GCWHRYFPPMYIMH-UHFFFAOYSA-N
Canonical SMILES: N#CCCN1CCN(CC1)C(c2ccc(o2)c3ccc(cc3)Cl)=S
Standard InChI: InChI=1S/C18H18ClN3OS/c19-15-4-2-14(3-5-15)16-6-7-17(23-16)18(24)22-12-10-21(11-13-22)9-1-8-20/h2-7H,1,9-13H2
Stored Murcko scaffold: o1c(ccc1-c2ccccc2)[CH]N3CCNCC3

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.

2291818#10376
647949#11088

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.875 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.192; 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 · 650965