Structure of molecule 10015

Molecule card · MolClass #10015

3241723

3241723: 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
3241723HSP90 PPI Inhibition · compound_name
MolClass ID
10015
InChIKey
BZEQRMREWARERO-UHFFFAOYSA-N
Canonical SMILES
CN(C)c1ccc(cc1)NC(=O)c3ccc(COc2cccc(c2)Cl)o3
Standard InChI
InChI=1S/C20H19ClN2O3/c1-23(2)16-8-6-15(7-9-16)22-20(24)19-11-10-18(26-19)13-25-17-5-3-4-14(21)12-17/h3-12H,13H2,1-2H3,(H,22,24)
Stored Murcko scaffold
o1c(ccc1COc2ccccc2)[CH]Nc3ccccc3

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
54.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.83 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.159
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 · 3241723