Molecule card · MolClass #18177
2062361
2062361: 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
- 18177
- InChIKey
- NHKMSMQPUTXIGE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC1=NCCN1)N3CCc2ccccc23
- Standard InChI
- InChI=1S/C13H15N3OS/c17-12(9-18-13-14-6-7-15-13)16-8-5-10-3-1-2-4-11(10)16/h1-4H,5-9H2,(H,14,15)
- Stored Murcko scaffold
- N1=C(SC[CH]N2c3ccccc3CC2)NCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.77
- 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 · 2062361