Molecule card · MolClass #14425
3070499
3070499: 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
- 14425
- InChIKey
- NOGBUUUVTGCEKL-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCC(=CC2(c1cccs1))c3ccc(CO)cc3
- Standard InChI
- InChI=1S/C17H19NOS/c1-18-9-8-15(11-16(18)17-3-2-10-20-17)14-6-4-13(12-19)5-7-14/h2-7,10-11,16,19H,8-9,12H2,1H3
- Stored Murcko scaffold
- s1cccc1C2C=C(c3ccccc3)CCN2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.002
- 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 · 3070499