Molecule card · MolClass #10535

1259207

1259207: 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: 1259207HSP90 PPI Inhibition · compound_name
MolClass ID: 10535
InChIKey: CAQFTFGWNKAGCI-UHFFFAOYSA-N
Canonical SMILES: Cc4ccccc4(Nc3nc(N)nc(CN1CCN(CC1)c2ccccn2)n3)
Standard InChI: InChI=1S/C20H24N8/c1-15-6-2-3-7-16(15)23-20-25-17(24-19(21)26-20)14-27-10-12-28(13-11-27)18-8-4-5-9-22-18/h2-9H,10-14H2,1H3,(H3,21,23,24,25,26)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CN3CCN(c4ncccc4)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.

2981336#10270
666801#10788
666078#10813

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.223; 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 · 1259207