Molecule card · MolClass #10553

1244388

1244388: 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: 1244388HSP90 PPI Inhibition · compound_name
MolClass ID: 10553
InChIKey: ZVUBAZPJESPRFS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)CSc2c(C)nn(c2(C))C=3NN=C(C)C(=O)N=3
Standard InChI: InChI=1S/C18H20N6O3S/c1-10-16(12(3)24(23-10)18-20-17(26)11(2)21-22-18)28-9-15(25)19-13-5-7-14(27-4)8-6-13/h5-8H,9H2,1-4H3,(H,19,25)(H,20,22,26)
Stored Murcko scaffold: N1=C[CH]N=C(N1)n2ncc(SC[CH]Nc3ccccc3)c2

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.

1244386#10554
1244384#10555

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.624; 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 · 1244388