Molecule card · MolClass #15168
1185511
1185511: 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
- 15168
- InChIKey
- VJMPAMJELAXPHG-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)ncn3c(nnc23)c4cccc(c4)Cl
- Standard InChI
- InChI=1S/C15H9ClN4/c16-11-5-3-4-10(8-11)14-18-19-15-12-6-1-2-7-13(12)17-9-20(14)15/h1-9H
- Stored Murcko scaffold
- n1nc2c3ccccc3ncn2c1-c4ccccc4
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
- 0
- 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
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.712 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.274
- 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 · 1185511