Molecule card · MolClass #15519
3121416
3121416: 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
- 15519
- InChIKey
- WFPKTALTQKENTL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)CCc3c(C)nc2c(c(C)nn2(C))c3(C)
- Standard InChI
- InChI=1S/C19H28N4O/c1-12-8-10-23(11-9-12)17(24)7-6-16-13(2)18-15(4)21-22(5)19(18)20-14(16)3/h12H,6-11H2,1-5H3
- Stored Murcko scaffold
- n1cc2cc(cnc2[nH]1)CC[CH]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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.841
- 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 · 3121416