Structure of molecule 10474

Molecule card · MolClass #10474

2033526

2033526: 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
2033526HSP90 PPI Inhibition · compound_name
MolClass ID
10474
InChIKey
YRDOMFQFSOICJQ-PEZBUJJGSA-N
Canonical SMILES
COc1cc2C(C)=CC(C)(C)N3C(=O)C(c(c1)c23)=C4C(=O)N=C(NC(C)=O)S4
Standard InChI
InChI=1S/C20H19N3O4S/c1-9-8-20(3,4)23-15-12(9)6-11(27-5)7-13(15)14(18(23)26)16-17(25)22-19(28-16)21-10(2)24/h6-8H,1-5H3,(H,21,22,24,25)/b16-14-
Stored Murcko scaffold
N1=CSC([CH]1)=C2[CH]N3c4c(cccc24)C=CC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
113.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.449 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.028
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 · 2033526