Molecule card · MolClass #17777
3121943
3121943: 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
- 17777
- InChIKey
- RLHSXNDHYQCPRN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCCCCCC1)c2nnc(o2)c3cccc(c3)Cl
- Standard InChI
- InChI=1S/C17H20ClN3O2/c18-13-8-6-7-12(11-13)16-20-21-17(23-16)15(22)19-14-9-4-2-1-3-5-10-14/h6-8,11,14H,1-5,9-10H2,(H,19,22)
- Stored Murcko scaffold
- n1nc(oc1[CH]NC2CCCCCCC2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.82
- 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 · 3121943