Molecule card · MolClass #17006
2067577
2067577: 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
- 17006
- InChIKey
- VUMJGPZMYNLNHL-SFQUDFHCSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))c2csc(n2)C(C#N)=CNc3ccccc3
- Standard InChI
- InChI=1S/C20H17N3S/c1-14-8-9-16(10-15(14)2)19-13-24-20(23-19)17(11-21)12-22-18-6-4-3-5-7-18/h3-10,12-13,22H,1-2H3/b17-12+
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C=CNc3ccccc3
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.
- 17513488#34995
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 76.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.136
- 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 · 2067577