Structure of molecule 10145

Molecule card · MolClass #10145

3241143

3241143: 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
3241143HSP90 PPI Inhibition · compound_name
MolClass ID
10145
InChIKey
IBEYQRIVKAUWCZ-UHFFFAOYSA-N
Canonical SMILES
CC1CCCC(C)N1C(=O)c2cc(on2)c3ccc(c(c3)Cl)Cl
Standard InChI
InChI=1S/C17H18Cl2N2O2/c1-10-4-3-5-11(2)21(10)17(22)15-9-16(23-20-15)12-6-7-13(18)14(19)8-12/h6-11H,3-5H2,1-2H3
Stored Murcko scaffold
n1oc(cc1[CH]N2CCCCC2)-c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
46.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
353.244 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.19
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • HSP90 PPI Inhibition

    Dataset #9 · 3241143