Molecule card · MolClass #14682
1552112
1552112: 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
- 14682
- InChIKey
- PRHZYLHSQPZQPE-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC3(CC1)(C=4CCCCC=4(Nc2ncnn23))
- Standard InChI
- InChI=1S/C14H20N4/c1-4-8-14(9-5-1)11-6-2-3-7-12(11)17-13-15-10-16-18(13)14/h10H,1-9H2,(H,15,16,17)
- Stored Murcko scaffold
- n1cnn2c1NC3=C(CCCC3)C24CCCCC4
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.
- 7973426#25651
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.516
- 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 · 1552112