Structure of molecule 10294

Molecule card · MolClass #10294

2953653

2953653: 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
2953653HSP90 PPI Inhibition · compound_name
MolClass ID
10294
InChIKey
YJOYTQQCKRNIPB-UHFFFAOYSA-N
Canonical SMILES
Cc5nnc4n5(nc(c1ccc(cc1)NC(=O)c2ccc(o2)c3ccc(cc3Cl)Cl)s4)
Standard InChI
InChI=1S/C21H13Cl2N5O2S/c1-11-25-26-21-28(11)27-20(31-21)12-2-5-14(6-3-12)24-19(29)18-9-8-17(30-18)15-7-4-13(22)10-16(15)23/h2-10H,1H3,(H,24,29)
Stored Murcko scaffold
n1nc2sc(nn2c1)-c3ccc(cc3)N[CH]c4oc(cc4)-c5ccccc5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
113.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
470.333 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.219
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 · 2953653