Molecule card · MolClass #10983

654418

654418: 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: 654418HSP90 PPI Inhibition · compound_name
MolClass ID: 10983
InChIKey: ZVCRBIIMMNRWKA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)OCc2nc(C#N)c(o2)N3CCCC3
Standard InChI: InChI=1S/C16H17N3O2/c1-12-4-6-13(7-5-12)20-11-15-18-14(10-17)16(21-15)19-8-2-3-9-19/h4-7H,2-3,8-9,11H2,1H3
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.

714029#10743
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: 283.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.298; 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 · 654418