Molecule card · MolClass #15079
2061483
2061483: 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
- 15079
- InChIKey
- WGDYMCOUCSRPEO-WUXMJOGZSA-N
- Canonical SMILES
- C1CCC(CC1)C=Nn2cnnc2
- Standard InChI
- InChI=1S/C9H14N4/c1-2-4-9(5-3-1)6-12-13-7-10-11-8-13/h6-9H,1-5H2/b12-6+
- Stored Murcko scaffold
- n1ncn(N=CC2CCCCC2)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.636
- 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 · 2061483