Molecule card · MolClass #15515
1344398
1344398: 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
- 15515
- InChIKey
- IJAMBXTZXRKPNS-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(NC1Nc2ccccc2(NC1Cl))n(n3)c4ccccc4
- Standard InChI
- InChI=1S/C18H14ClN5/c1-12-11-16(24(23-12)13-7-3-2-4-8-13)22-18-17(19)20-14-9-5-6-10-15(14)21-18/h2-11H,1H3,(H,21,22)
- Stored Murcko scaffold
- n1cc(nc2ccccc12)Nc3ccnn3-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.
- 14743070#31851
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.791 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.261
- 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 · 1344398