Molecule card · MolClass #16607
1717827
1717827: 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
- 16607
- InChIKey
- RHHLREHCUXPHCJ-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)c3ccc(Cn2cc(cn2)Cl)o3
- Standard InChI
- InChI=1S/C14H17ClN4O2/c1-17-4-6-18(7-5-17)14(20)13-3-2-12(21-13)10-19-9-11(15)8-16-19/h2-3,8-9H,4-7,10H2,1H3
- Stored Murcko scaffold
- n1cccn1Cc2oc(cc2)[CH]N3CCNCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.764 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.278
- 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 · 1717827