Molecule card · MolClass #15629
1986687
1986687: 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
- MolClass ID
- 15629
- InChIKey
- QEHREJFBWUMMHC-UHFFFAOYSA-N
- Canonical SMILES
- CCn2cnc1cc(ccc12)NCC3CCNCC3
- Standard InChI
- InChI=1S/C15H16N4/c1-2-19-11-18-14-9-13(3-4-15(14)19)17-10-12-5-7-16-8-6-12/h3-9,11,17H,2,10H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1)CNc2ccc3[nH]cnc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.232
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1986687