Molecule card · MolClass #10521
1294347
1294347: 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
- 1294347HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10521
- InChIKey
- KVNMUOXASHIHIE-UHFFFAOYSA-N
- Canonical SMILES
- Cc5nnc4n5(nc(c1ccc(cc1)NC(=O)c2ccc(o2)c3ccc(cc3)Br)s4)
- Standard InChI
- InChI=1S/C21H14BrN5O2S/c1-12-24-25-21-27(12)26-20(30-21)14-4-8-16(9-5-14)23-19(28)18-11-10-17(29-18)13-2-6-15(22)7-3-13/h2-11H,1H3,(H,23,28)
- Stored Murcko scaffold
- n1nc2sc(nn2c1)-c3ccc(cc3)N[CH]c4oc(cc4)-c5ccccc5
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.
- 2953653#10294
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.773
- 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 · 1294347