Molecule card · MolClass #10743

714029

714029: 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: 714029HSP90 PPI Inhibition · compound_name
MolClass ID: 10743
InChIKey: LYMWQYAOHMJILH-UHFFFAOYSA-N
Canonical SMILES: N#Cc2nc(COc1cccc(c1)Cl)oc2N3CCCC3
Standard InChI: InChI=1S/C15H14ClN3O2/c16-11-4-3-5-12(8-11)20-10-14-18-13(9-17)15(21-14)19-6-1-2-7-19/h3-5,8H,1-2,6-7,10H2
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCCC3

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.

654418#10983
647046#11101
645551#11120

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 62.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.744 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.483; 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 · 714029