Molecule card · MolClass #18361
1307758
1307758: 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
- 18361
- InChIKey
- CGJLFFZPUNMVQN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CSc3nc2CCCCc2c(n3)N4CCOCC4
- Standard InChI
- InChI=1S/C20H25N3OS/c1-15-6-8-16(9-7-15)14-25-20-21-18-5-3-2-4-17(18)19(22-20)23-10-12-24-13-11-23/h6-9H,2-5,10-14H2,1H3
- Stored Murcko scaffold
- n1c(nc2c(c1N3CCOCC3)CCCC2)SCc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.219
- 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 · 1307758