Molecule card · MolClass #10742

714041

714041: 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: 714041HSP90 PPI Inhibition · compound_name
MolClass ID: 10742
InChIKey: CQPFLIXTDZIYGV-UHFFFAOYSA-N
Canonical SMILES: N#Cc2nc(COc1ccccc1Cl)oc2N3CCCCCC3
Standard InChI: InChI=1S/C17H18ClN3O2/c18-13-7-3-4-8-15(13)22-12-16-20-14(11-19)17(23-16)21-9-5-1-2-6-10-21/h3-4,7-8H,1-2,5-6,9-10,12H2
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCCCCC3

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.

1177318#10566
714054#10740
714044#10741

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: 331.797 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.199; 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 · 714041