Molecule card · MolClass #17674
1717800
1717800: 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
- 17674
- InChIKey
- BGNASZIXFGBEIC-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C4CSC(=NC2CCCCN2)N4(c3ccccc3)
- Standard InChI
- InChI=1S/C20H15N3S/c1-3-9-16(10-4-1)18-15-24-20(22-19-13-7-8-14-21-19)23(18)17-11-5-2-6-12-17/h1-15H
- Stored Murcko scaffold
- n1ccccc1N=C2SC=C(c3ccccc3)N2c4ccccc4
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.
- 8008-7909#24558
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.743
- 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 · 1717800