Molecule card · MolClass #18277
1950152
1950152: 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
- 18277
- InChIKey
- JCLLZWRFYDZTMZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nnc(NC(=O)CN1CCN(CC1)c2ccc(cc2)[N+](=O)[O-])s3
- Standard InChI
- InChI=1S/C16H20N6O3S/c1-2-15-18-19-16(26-15)17-14(23)11-20-7-9-21(10-8-20)12-3-5-13(6-4-12)22(24)25/h3-6H,2,7-11H2,1H3,(H,17,19,23)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CN2CCN(c3ccccc3)CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.346
- 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 · 1950152