Structure of molecule 10427

Molecule card · MolClass #10427

2147275

2147275: 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
2147275HSP90 PPI Inhibition · compound_name
MolClass ID
10427
InChIKey
OOPHCOPSJMRTPI-UHFFFAOYSA-N
Canonical SMILES
C=CCn2c(Cc1csc(N)n1)nnc2SCC(=O)NC3CCCCC3
Standard InChI
InChI=1S/C17H24N6OS2/c1-2-8-23-14(9-13-10-25-16(18)20-13)21-22-17(23)26-11-15(24)19-12-6-4-3-5-7-12/h2,10,12H,1,3-9,11H2,(H2,18,20)(H,19,24)
Stored Murcko scaffold
n1nc([nH]c1SC[CH]NC2CCCCC2)Cc3ncsc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
152.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.545 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.299
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 · 2147275