Structure of molecule 10093

Molecule card · MolClass #10093

3236500

3236500: 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
3236500HSP90 PPI Inhibition · compound_name
MolClass ID
10093
InChIKey
LKTZQOVIJJGLLN-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)c2cc(no2)C(=O)NCCCn3ccnc3
Standard InChI
InChI=1S/C18H20N4O4/c1-24-13-4-5-16(25-2)14(10-13)17-11-15(21-26-17)18(23)20-6-3-8-22-9-7-19-12-22/h4-5,7,9-12H,3,6,8H2,1-2H3,(H,20,23)
Stored Murcko scaffold
n1ccn(c1)CCCN[CH]c2noc(c2)-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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
91.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.264
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 · 3236500