Molecule card · MolClass #10961
657740
657740: 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
- 657740HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10961
- InChIKey
- FPDRNFMSNQTLOB-KTKRTIGZSA-N
- Canonical SMILES
- CC(NCCCn1ccnc1)=C(C#N)C(N)=O
- Standard InChI
- InChI=1S/C11H15N5O/c1-9(10(7-12)11(13)17)15-3-2-5-16-6-4-14-8-16/h4,6,8,15H,2-3,5H2,1H3,(H2,13,17)/b10-9-
- Stored Murcko scaffold
- n1cc[nH]c1
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 00758#169
- LOPAC 00104#247
- LOPAC 00117#510
- LOPAC 00118#537
- LOPAC 00943#545
- LOPAC 00969#551
- LOPAC 00119#559
- LOPAC 00125#584
- LOPAC 00150#689
- LOPAC 01069#761
- LOPAC 01284#1170
- cimetidine#1270
- Cimetidine#1307
- Tinidazole#1361
- Metronidazole#1477
- Ornidazole#1581
- Carcinine#1640
- Dacarbazine#1759
- Methimazole#1813
- Etanidazole#1841
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.51
- 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 · 657740