Molecule card · MolClass #10489

1815493

1815493: 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: 1815493HSP90 PPI Inhibition · compound_name
MolClass ID: 10489
InChIKey: VSFNWHWTXFKKHV-UHFFFAOYSA-N
Canonical SMILES: N#CCSC3=Nc1ccccc1C(=O)N3(c2ccccc2)
Standard InChI: InChI=1S/C16H11N3OS/c17-10-11-21-16-18-14-9-5-4-8-13(14)15(20)19(16)12-6-2-1-3-7-12/h1-9H,11H2
Stored Murcko scaffold: N1=CN([CH]c2ccccc12)c3ccccc3

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.

1453550#16303
1510896#16738
1674114#18006
103184579#25415
17416043#50881
COC(=O)CSC1=Nc2ccccc2C(=O)N1c1ccccc1#152374
[O-][N+](=O)c1ccc(cc1C(F)(F)F)N1C=Nc2ccccc2C1=O#153567

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.385; 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 · 1815493