Molecule card · MolClass #11032
651351
651351: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 651351HSP90 PPI Inhibition · compound_name848888Mitochondrial Fusion · compound_name
- MolClass ID
- 11032
- InChIKey
- VIORFJIOTWYBAS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3N=Nc2c(cnn2(c1ccc(F)cc1))C3(=O))OC4CCCCC4
- Standard InChI
- InChI=1S/C18H18FN5O3/c19-12-6-8-13(9-7-12)24-17-15(10-20-24)18(26)23(22-21-17)11-16(25)27-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2
- Stored Murcko scaffold
- N1=NN([CH]c2cnn(c12)-c3ccccc3)C[CH]OC4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.377
- 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 · 651351
Mitochondrial Fusion
Dataset #19 · 848888