Molecule card · MolClass #10077
3237660
3237660: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3237660HSP90 PPI Inhibition · compound_name4242860Mitochondrial Fusion · compound_name
- MolClass ID
- 10077
- InChIKey
- MORDGEGZZASYEZ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1nn(nc1N2CCCCC2)c3ccccc3
- Standard InChI
- InChI=1S/C14H15N5/c15-11-13-14(18-9-5-2-6-10-18)17-19(16-13)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2
- Stored Murcko scaffold
- n1cc(nn1-c2ccccc2)N3CCCCC3
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
- 4
- 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
- 57.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.687
- 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 · 3237660
Auto-fluorescence Prediction
Dataset #13 · 1984936
Mitochondrial Fusion
Dataset #19 · 4242860