Molecule card · MolClass #17196
1496983
1496983: 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
- 17196
- InChIKey
- NQGLJXQKLCMIMG-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)CN2NC(OC2=S)c3ccccc3Cl
- Standard InChI
- InChI=1S/C14H16ClN3OS/c15-12-7-3-2-6-11(12)13-16-18(14(20)19-13)10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2
- Stored Murcko scaffold
- N1=C(O[CH]N1CN2CCCCC2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.816 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.394
- 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 · 1496983