Molecule card · MolClass #16997
1948492
1948492: 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
- 16997
- InChIKey
- GJMPMDPGHXRWLZ-PKNBQFBNSA-N
- Canonical SMILES
- O=C(CCCN2C(=O)C(=Cc1cccs1)SC2=S)Nc3nccs3
- Standard InChI
- InChI=1S/C15H13N3O2S4/c19-12(17-14-16-5-8-23-14)4-1-6-18-13(20)11(24-15(18)21)9-10-3-2-7-22-10/h2-3,5,7-9H,1,4,6H2,(H,16,17,19)/b11-9+
- Stored Murcko scaffold
- n1ccsc1N[CH]CCCN2[CH]SC(=Cc3sccc3)[CH]2
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
- 176.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.053
- 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 · 1948492