Molecule card · MolClass #17107
1975590
1975590: 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
- 17107
- InChIKey
- JEPNVCBKWAJIMA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Nc3nc(NCC2CCCNC2)nc(n3)Cl
- Standard InChI
- InChI=1S/C15H13ClN6/c16-13-20-14(18-10-11-5-4-8-17-9-11)22-15(21-13)19-12-6-2-1-3-7-12/h1-9H,10H2,(H2,18,19,20,21,22)
- Stored Murcko scaffold
- n1cccc(c1)CNc2ncnc(n2)Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.87
- 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 · 1975590