Molecule card · MolClass #11049

650373

650373: 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: 650373HSP90 PPI Inhibition · compound_name
MolClass ID: 11049
InChIKey: KLLOSLZJSAZTJZ-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)Nc1cc(ccc1(C))NC(=O)CSc4ncc(c2ccc(F)cc2)n4(Cc3ccco3)
Standard InChI: InChI=1S/C26H25FN4O3S/c1-3-24(32)30-22-13-20(11-6-17(22)2)29-25(33)16-35-26-28-14-23(18-7-9-19(27)10-8-18)31(26)15-21-5-4-12-34-21/h4-14H,3,15-16H2,1-2H3,(H,29,33)(H,30,32)
Stored Murcko scaffold: n1cc(-c2ccccc2)n(c1SC[CH]Nc3ccccc3)Cc4occc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.745; 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 · 650373