Molecule card · MolClass #15291
1939965
1939965: 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
- 15291
- InChIKey
- NBCGZYKUTLQFQN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn1ccnc1)NC2CCCCC2
- Standard InChI
- InChI=1S/C13H22N4O/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h8,10-12H,1-7,9H2,(H2,15,16,18)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]NC2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.497
- 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 · 1939965