Molecule card · MolClass #10921

661551

661551: 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: 661551HSP90 PPI Inhibition · compound_name
MolClass ID: 10921
InChIKey: YWTWENTVPGMMIL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)OCc2nc(C#N)c(o2)N3CCN(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C23H24N4O2/c1-18-7-9-20(10-8-18)28-17-22-25-21(15-24)23(29-22)27-13-11-26(12-14-27)16-19-5-3-2-4-6-19/h2-10H,11-14,16-17H2,1H3
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCN(Cc4ccccc4)CC3

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.

661499#10923
661298#10926

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.145; 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 · 661551