Molecule card · MolClass #11153
433921
433921: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 433921HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11153
- InChIKey
- INBZJBYYDIOHLH-UHFFFAOYSA-O
- Canonical SMILES
- O=C(CSc2nc1ccccc1s2)c5c(O)[n+]4c3ccccc3sc4s5
- Standard InChI
- InChI=1S/C18H10N2O2S4/c21-12(9-23-17-19-10-5-1-3-7-13(10)24-17)15-16(22)20-11-6-2-4-8-14(11)25-18(20)26-15/h1-8H,9H2/p+1
- Stored Murcko scaffold
- n1c(sc2ccccc12)SC[CH]c3sc4sc5ccccc5[n+]4c3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.601
- 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 · 433921