Structure of molecule 10798

Molecule card · MolClass #10798

666600

666600: 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
666600HSP90 PPI Inhibition · compound_name
MolClass ID
10798
InChIKey
XVHBVZKMMKELKT-UHFFFAOYSA-N
Canonical SMILES
CC(C)c3cc(N1CCCC1)n4nc(C)c(c2ccccc2)c4(n3)
Standard InChI
InChI=1S/C20H24N4/c1-14(2)17-13-18(23-11-7-8-12-23)24-20(21-17)19(15(3)22-24)16-9-5-4-6-10-16/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3
Stored Murcko scaffold
n1ccc(n2ncc(-c3ccccc3)c12)N4CCCC4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
33.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
320.432 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.002
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 · 666600