Structure of molecule 10974

Molecule card · MolClass #10974

655646

655646: 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
655646HSP90 PPI Inhibition · compound_name
MolClass ID
10974
InChIKey
PECYTDMSIWTWMO-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)OCc4nc(C#N)c(NCc2ccc3OCOc3(c2))o4
Standard InChI
InChI=1S/C20H17N3O4/c1-13-3-2-4-15(7-13)24-11-19-23-16(9-21)20(27-19)22-10-14-5-6-17-18(8-14)26-12-25-17/h2-8,22H,10-12H2,1H3
Stored Murcko scaffold
n1cc(oc1COc2ccccc2)NCc3ccc4OCOc4c3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
89.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.367 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.308
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 · 655646