Molecule card · MolClass #14797
1145915
1145915: 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
- 14797
- InChIKey
- WQFRTRRGWMOCGD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)NCc3nnc2CCCCCn23
- Standard InChI
- InChI=1S/C15H20N4/c1-12-6-5-7-13(10-12)16-11-15-18-17-14-8-3-2-4-9-19(14)15/h5-7,10,16H,2-4,8-9,11H2,1H3
- Stored Murcko scaffold
- n1nc2n(c1CNc3ccccc3)CCCCC2
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.
- 24828688#47828
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.979
- 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 · 1145915