Molecule card · MolClass #15257
1923074
1923074: 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
- 15257
- InChIKey
- ZHIAZMPRMACNGC-UHFFFAOYSA-N
- Canonical SMILES
- CCC1=NC(NC(=N)N)Nc2cc(C)ccc12
- Standard InChI
- InChI=1S/C12H17N5/c1-3-9-8-5-4-7(2)6-10(8)16-12(15-9)17-11(13)14/h4-6,12,16H,3H2,1-2H3,(H4,13,14,17)
- Stored Murcko scaffold
- N1=Cc2ccccc2NC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.292
- 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 · 1923074