Molecule card · MolClass #14493
3572883
3572883: 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
- 14493
- InChIKey
- ROKBKKCOERRHKK-AATRIKPKSA-N
- Canonical SMILES
- NCC[n+]3ccc(C=Cc1ccc2ccccc2(c1))cc3
- Standard InChI
- InChI=1S/C19H19N2/c20-11-14-21-12-9-16(10-13-21)5-6-17-7-8-18-3-1-2-4-19(18)15-17/h1-10,12-13,15H,11,14,20H2/q+1/b6-5+
- Stored Murcko scaffold
- c1ccc2cc(C=Cc3cc[nH+]cc3)ccc2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.365
- 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 · 3572883