Molecule card · MolClass #10667
829837
829837: 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
- 829837HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10667
- InChIKey
- VCXFJACILFTMAK-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)S(=O)(=O)c2ccc(NCc1ccccc1)nc2
- Standard InChI
- InChI=1S/C16H21N3O2S/c1-3-19(4-2)22(20,21)15-10-11-16(18-13-15)17-12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- n1ccccc1NCc2ccccc2
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.
- LOPAC 00923#493
- LOPAC 00142#817
- Chloropyramine hydrochloride#1806
- 154-69-8#2466
- 104499-47-0#2837
- 57830-29-2#5574
- ZINC24056352#23870
- 17505004#35102
- 22415600#49845
- 4263427#52032
- CD 06608#80387
- [O-][N+](=O)c1c(C)nc(NCc2cc(OC)ccc2OC)c(C#N)c1C#152626
- [O-][N+](=O)c1ccc(NCc2ccccc2OC)nc1#153297
- COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.OC(=O)C=CC(O)=O#153645
- CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.OC(=O)C=CC(O)=O#153954
- Cl.CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1#155460
- CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O#155808
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.788
- 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 · 829837