Molecule card · MolClass #16432
3040636
3040636: 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
- 16432
- InChIKey
- HLMIKNQKYHOLTJ-UHFFFAOYSA-N
- Canonical SMILES
- OC(Cn2ccc1ccccc12)Cn4cnc3ccccc34
- Standard InChI
- InChI=1S/C18H17N3O/c22-15(11-20-10-9-14-5-1-3-7-17(14)20)12-21-13-19-16-6-2-4-8-18(16)21/h1-10,13,15,22H,11-12H2
- Stored Murcko scaffold
- n1cn(c2ccccc12)CCCn3ccc4ccccc43
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.
- 4256458#32530
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
- 42.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.999
- 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 · 3040636