Structure of molecule 10563

Molecule card · MolClass #10563

1180684

1180684: 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
1180684HSP90 PPI Inhibition · compound_name
MolClass ID
10563
InChIKey
YBWACMGZIDWSKP-BUVRLJJBSA-N
Canonical SMILES
Cc1ccccc1c4ccc(C=NC3=C(C)N(C)N(c2ccccc2)C3(=O))o4
Standard InChI
InChI=1S/C23H21N3O2/c1-16-9-7-8-12-20(16)21-14-13-19(28-21)15-24-22-17(2)25(3)26(23(22)27)18-10-5-4-6-11-18/h4-15H,1-3H3/b24-15+
Stored Murcko scaffold
N(=Cc1oc(cc1)-c2ccccc2)C3=CNN([CH]3)c4ccccc4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
49.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.433 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.09
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 · 1180684