Structure of molecule 11110

Molecule card · MolClass #11110

646496

646496: 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
646496HSP90 PPI Inhibition · compound_name
MolClass ID
11110
InChIKey
TYWCUGWYQYJRQY-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1(C))n2c(nnc2SCC(=O)N3CCCC3)c4ccccn4
Standard InChI
InChI=1S/C21H23N5OS/c1-15-8-7-10-18(16(15)2)26-20(17-9-3-4-11-22-17)23-24-21(26)28-14-19(27)25-12-5-6-13-25/h3-4,7-11H,5-6,12-14H2,1-2H3
Stored Murcko scaffold
n1nc(-c2ncccc2)n(c1SC[CH]N3CCCC3)-c4ccccc4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
89.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.507 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.679
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.

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 · 646496