Molecule card · MolClass #14873
1914925
1914925: 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
- 14873
- InChIKey
- KCQORTUTSMTUNW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc4c(c1)c2CCCC3c2n4(CCN3(N=O))
- Standard InChI
- InChI=1S/C15H17N3O/c1-10-5-6-13-12(9-10)11-3-2-4-14-15(11)17(13)7-8-18(14)16-19/h5-6,9,14H,2-4,7-8H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)c3c4n2CCNC4CCC3
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.857
- 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 · 1914925