Molecule card · MolClass #16136
1932005
1932005: 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
- 16136
- InChIKey
- ZPUVFQMGEUEERY-UDWIEESQSA-N
- Canonical SMILES
- Cc1cc(nc(n1)c2ccccc2(O))N(C)N=CC3CCCNC3
- Standard InChI
- InChI=1S/C18H17N5O/c1-13-10-17(23(2)20-12-14-6-5-9-19-11-14)22-18(21-13)15-7-3-4-8-16(15)24/h3-12,24H,1-2H3/b20-12+
- Stored Murcko scaffold
- n1cccc(c1)C=NNc2nc(ncc2)-c3ccccc3
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
- 3
- 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
- 74.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.382
- 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 · 1932005