Molecule card · MolClass #14512
3573099
3573099: 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
- 14512
- InChIKey
- HVMPVLDVAGGVQJ-NSCUHMNNSA-N
- Canonical SMILES
- CSc2ccc(C=Cc1cc[n+](CCN)cc1)cc2
- Standard InChI
- InChI=1S/C16H19N2S/c1-19-16-6-4-14(5-7-16)2-3-15-8-11-18(12-9-15)13-10-17/h2-9,11-12H,10,13,17H2,1H3/q+1/b3-2+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2cc[nH+]cc2
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.841
- 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 · 3573099