Molecule card · MolClass #16940
1988222
1988222: 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
- 16940
- InChIKey
- NBSFCTBWTHHEBJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN2NCc1ccsc1C2(=O))N3CCC(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C20H21N3O2S/c24-18(14-23-20(25)19-17(13-21-23)8-11-26-19)22-9-6-16(7-10-22)12-15-4-2-1-3-5-15/h1-5,8,11,13,16H,6-7,9-10,12,14H2
- Stored Murcko scaffold
- N1=Cc2ccsc2[CH]N1C[CH]N3CCC(Cc4ccccc4)CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.368
- 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 · 1988222