Structure of molecule 10460

Molecule card · MolClass #10460

2064339

2064339: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
2064339HSP90 PPI Inhibition · compound_name
MolClass ID
10460
InChIKey
CPOMYUYXJUONGN-UHFFFAOYSA-N
Canonical SMILES
C=CCn2c(Cc1csc(N)n1)nnc2SCC(=O)Nc3nc(C)c(C(=O)OCC)s3
Standard InChI
InChI=1S/C18H21N7O3S3/c1-4-6-25-12(7-11-8-29-16(19)21-11)23-24-18(25)30-9-13(26)22-17-20-10(3)14(31-17)15(27)28-5-2/h4,8H,1,5-7,9H2,2-3H3,(H2,19,21)(H,20,22,26)
Stored Murcko scaffold
n1nc([nH]c1SC[CH]Nc2nccs2)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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
219.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
479.603 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.143
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 · 2064339