Structure of molecule 11021

Molecule card · MolClass #11021

652076

652076: 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
652076HSP90 PPI Inhibition · compound_name
MolClass ID
11021
InChIKey
LTGJEFGBLZTULB-UHFFFAOYSA-N
Canonical SMILES
CN(C)c1nc(nc(n1)SCCOC(=O)COc2ccc(cc2Cl)Cl)N(C)C
Standard InChI
InChI=1S/C17H21Cl2N5O3S/c1-23(2)15-20-16(24(3)4)22-17(21-15)28-8-7-26-14(25)10-27-13-6-5-11(18)9-12(13)19/h5-6,9H,7-8,10H2,1-4H3
Stored Murcko scaffold
n1cnc(nc1)SCCO[CH]COc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
105.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
446.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.213
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • HSP90 PPI Inhibition

    Dataset #9 · 652076