Molecule card · MolClass #15720
3041427
3041427: 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
- 15720
- InChIKey
- JGIIFGUALAEVNF-UHFFFAOYSA-N
- Canonical SMILES
- CC2NN(CCCC(=O)NC1CCCC1)C(=O)c3nccn23
- Standard InChI
- InChI=1S/C15H21N5O2/c1-11-18-20(15(22)14-16-8-10-19(11)14)9-4-7-13(21)17-12-5-2-3-6-12/h8,10,12H,2-7,9H2,1H3,(H,17,21)
- Stored Murcko scaffold
- n1ccn2C=NN([CH]c12)CCC[CH]NC3CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.913
- 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 · 3041427