Molecule card · MolClass #16424
1571877
1571877: 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
- 16424
- InChIKey
- LODFTLGTBGILRU-UHFFFAOYSA-N
- Canonical SMILES
- CSc1nc(cc(n1)Sc2ccccc2)N4CCCc3ccccc34
- Standard InChI
- InChI=1S/C20H19N3S2/c1-24-20-21-18(14-19(22-20)25-16-10-3-2-4-11-16)23-13-7-9-15-8-5-6-12-17(15)23/h2-6,8,10-12,14H,7,9,13H2,1H3
- Stored Murcko scaffold
- n1cnc(cc1Sc2ccccc2)N3c4ccccc4CCC3
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
- 1
- 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
- 79.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.494
- 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 · 1571877