Molecule card · MolClass #10324

2872121

2872121: 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: 2872121HSP90 PPI Inhibition · compound_name
MolClass ID: 10324
InChIKey: NSAPFXNJGCEDMF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)C(NC(C)=O)c3ccc2cccnc2c3(O)
Standard InChI: InChI=1S/C20H20N2O4/c1-12(23)22-19(15-9-7-14(25-2)11-17(15)26-3)16-8-6-13-5-4-10-21-18(13)20(16)24/h4-11,19,24H,1-3H3,(H,22,23)
Stored Murcko scaffold: n1cccc2ccc(cc12)Cc3ccccc3

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.

1418748#17114
5275-0031#24733
24797027#46992
24789927#48650

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.951; 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 · 2872121