Molecule card · MolClass #10999
653297
653297: 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
- 653297HSP90 PPI Inhibition · compound_name850758Mitochondrial Fusion · compound_name
- MolClass ID
- 10999
- InChIKey
- DMDNERFCUCYCGM-UHFFFAOYSA-N
- Canonical SMILES
- CCN2N=C(N=C1C(=O)N(C)C(=O)N=C12)c3cccs3
- Standard InChI
- InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
- Stored Murcko scaffold
- n1cnc2NN=C(N=c2c1)c3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.458
- 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 · 653297
Mitochondrial Fusion
Dataset #19 · 850758