Molecule card · MolClass #10087

3237353

3237353: 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: 3237353HSP90 PPI Inhibition · compound_name
MolClass ID: 10087
InChIKey: GMVYQVRGVKHVCN-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C1=CNc2ccc(cc2(C1(=O)))S(=O)(=O)N3CCN(CC3)c4ccc(F)cc4
Standard InChI: InChI=1S/C20H18FN3O5S/c21-13-1-3-14(4-2-13)23-7-9-24(10-8-23)30(28,29)15-5-6-18-16(11-15)19(25)17(12-22-18)20(26)27/h1-6,11-12H,7-10H2,(H,22,25)(H,26,27)
Stored Murcko scaffold: S(c1ccc2NC=C[CH]c2c1)N3CCN(c4ccccc4)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.

CC1CN(CCN1c1ccc(C)cc1)S(=O)(=O)c1ccc2NC=C(C(O)=O)C(=O)c2c1#151717

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.36; 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 · 3237353