Molecule card · MolClass #15748
3041772
3041772: 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
- 15748
- InChIKey
- BFAGISBOMOFXRN-UHFFFAOYSA-N
- Canonical SMILES
- CCC2NN1C(=O)C(C(C)NC1S2)S(=O)(=O)Nc3ccccc3
- Standard InChI
- InChI=1S/C14H14N4O3S2/c1-3-11-16-18-13(19)12(9(2)15-14(18)22-11)23(20,21)17-10-7-5-4-6-8-10/h4-8,17H,3H2,1-2H3
- Stored Murcko scaffold
- N=1C=C(SNc2ccccc2)[CH]N3N=CSC13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.432
- 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 · 3041772