Molecule card · MolClass #16388
1947214
1947214: 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
- 16388
- InChIKey
- XPCUYQDXKBDDMJ-UHFFFAOYSA-N
- Canonical SMILES
- CSC3=NC1(CCCCC1)CC23(C=CC(=O)C=C2)
- Standard InChI
- InChI=1S/C15H19NOS/c1-18-13-14(9-5-12(17)6-10-14)11-15(16-13)7-3-2-4-8-15/h5-6,9-10H,2-4,7-8,11H2,1H3
- Stored Murcko scaffold
- N1=CC2(C=C[CH]C=C2)CC13CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.977
- 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 · 1947214