Molecule card · MolClass #15623
1937505
1937505: 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
- 15623
- InChIKey
- ILVUQVADSLRIET-ZDLGFXPLSA-N
- Canonical SMILES
- Cc2cc3ncn(N=Cc1ccccc1)c3(cc2(C))
- Standard InChI
- InChI=1S/C16H15N3/c1-12-8-15-16(9-13(12)2)19(11-17-15)18-10-14-6-4-3-5-7-14/h3-11H,1-2H3/b18-10-
- Stored Murcko scaffold
- n1cn(N=Cc2ccccc2)c3ccccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.357
- 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 · 1937505