Molecule card · MolClass #10829

665604

665604: 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: 665604HSP90 PPI Inhibition · compound_name
MolClass ID: 10829
InChIKey: OBSGQVDNNQIQDX-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(N1CCCCC1)n4nc(C)c(c2ccccc2)c4(n3)
Standard InChI: InChI=1S/C19H22N4/c1-14-13-17(22-11-7-4-8-12-22)23-19(20-14)18(15(2)21-23)16-9-5-3-6-10-16/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3
Stored Murcko scaffold: n1ccc(n2ncc(-c3ccccc3)c12)N4CCCCC4

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.

666939#10783
665847#10822
1989065#16659
864081#33879

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.814; 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 · 665604