Structure of molecule 9826

Molecule card · MolClass #9826

6602529

6602529: 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
6602529HSP90 PPI Inhibition · compound_name
MolClass ID
9826
InChIKey
NLSUYCKVYNOBGU-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)C(=O)NC2CC4CCCC(C2)N4(CC(=O)Nc3ccccc3)
Standard InChI
InChI=1S/C24H29N3O3/c1-30-22-12-5-7-17(13-22)24(29)26-19-14-20-10-6-11-21(15-19)27(20)16-23(28)25-18-8-3-2-4-9-18/h2-5,7-9,12-13,19-21H,6,10-11,14-16H2,1H3,(H,25,28)(H,26,29)
Stored Murcko scaffold
c1ccc(cc1)[CH]NC2CC3N(C[CH]Nc4ccccc4)C(CCC3)C2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
70.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
407.506 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.414
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 · 6602529