Molecule card · MolClass #16479
1549802
1549802: 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
- 16479
- InChIKey
- ROPKWTXXAWVJOY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)Nc3nc2CCCCc2s3
- Standard InChI
- InChI=1S/C14H16N2S/c1-10-5-4-6-11(9-10)15-14-16-12-7-2-3-8-13(12)17-14/h4-6,9H,2-3,7-8H2,1H3,(H,15,16)
- Stored Murcko scaffold
- n1c(sc2c1CCCC2)Nc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.156
- 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 · 1549802