Molecule card · MolClass #9809
11980115
11980115: 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
- 11980115HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9809
- InChIKey
- GFUBCURMPIWSHN-UHFFFAOYSA-O
- Canonical SMILES
- Nc6cc4c(nc1c5ccccc5(c(N)cc1[n+]4(c3cccc2ccccc23)))c7ccccc67
- Standard InChI
- InChI=1S/C30H20N4/c31-24-16-27-29(22-13-5-3-11-20(22)24)33-30-23-14-6-4-12-21(23)25(32)17-28(30)34(27)26-15-7-9-18-8-1-2-10-19(18)26/h1-17H,(H3,31,32)/p+1
- Stored Murcko scaffold
- n1c2c3ccccc3ccc2[n+](c4ccc5ccccc5c14)-c6cccc7ccccc76
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.803
- 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 · 11980115