Molecule card · MolClass #15830
3120273
3120273: 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
- 15830
- InChIKey
- QTRXBJTYLCNKDC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2C(=O)CC(C1CCCC12)c3ccccc3Cl)NCc4cccs4
- Standard InChI
- InChI=1S/C21H19ClN2O2S/c22-18-8-2-1-6-15(18)17-11-21(26)24(19-9-3-7-16(17)19)13-20(25)23-12-14-5-4-10-27-14/h1-2,4-6,8,10-11H,3,7,9,12-13H2,(H,23,25)
- Stored Murcko scaffold
- s1cccc1CN[CH]CN2[CH]C=C(c3ccccc3)C4=C2CCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.908 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.343
- 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 · 3120273