Molecule card · MolClass #10461

2064335

2064335: 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: 2064335HSP90 PPI Inhibition · compound_name
MolClass ID: 10461
InChIKey: PAFIEJOKAGSTPH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c(C)c(C)sc3(NC(=O)CSc2nnc(Cc1csc(N)n1)n2(C))
Standard InChI: InChI=1S/C18H22N6O3S3/c1-5-27-16(26)14-9(2)10(3)30-15(14)21-13(25)8-29-18-23-22-12(24(18)4)6-11-7-28-17(19)20-11/h7H,5-6,8H2,1-4H3,(H2,19,20)(H,21,25)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2sccc2)Cc3ncsc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.605 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.589; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 2064335