Molecule card · MolClass #16150
1460281
1460281: 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
- 16150
- InChIKey
- PHZIBCYIVBYBJC-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c2ccc(c1csnn1)s2)N3CCN(CC3)C4CCCCN4
- Standard InChI
- InChI=1S/C15H15N5O2S3/c21-25(22,15-5-4-13(24-15)12-11-23-18-17-12)20-9-7-19(8-10-20)14-3-1-2-6-16-14/h1-6,11H,7-10H2
- Stored Murcko scaffold
- n1nc(cs1)-c2sc(SN3CCN(c4ncccc4)CC3)cc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.218
- 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 · 1460281