Molecule card · MolClass #18362
1910329
1910329: 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
- 18362
- InChIKey
- RNBKYAVGMYVQAK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Sc3nc(nc2ccsc23)SCc4ccccc4
- Standard InChI
- InChI=1S/C20H16N2S3/c1-14-7-9-16(10-8-14)25-19-18-17(11-12-23-18)21-20(22-19)24-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
- Stored Murcko scaffold
- n1c(nc2ccsc2c1Sc3ccccc3)SCc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.553 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.68
- 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 · 1910329