Molecule card · MolClass #10400

2217920

2217920: 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: 2217920HSP90 PPI Inhibition · compound_name
MolClass ID: 10400
InChIKey: PVSZILJUJHCSJB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCCCC(=O)C=3NC(=O)NC=3(CSC1=NC(=O)C(C#N)=C(N1)c2ccccc2)
Standard InChI: InChI=1S/C23H23N5O5S/c1-2-33-18(30)11-7-6-10-17(29)20-16(25-22(32)26-20)13-34-23-27-19(14-8-4-3-5-9-14)15(12-24)21(31)28-23/h3-5,8-9H,2,6-7,10-11,13H2,1H3,(H2,25,26,32)(H,27,28,31)
Stored Murcko scaffold: N=1[CH]C=C(NC1SCC2=CN[CH]N2)c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.679; 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 · 2217920