Molecule card · MolClass #17852
1986164
1986164: 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
- 17852
- InChIKey
- UGPBMAQUYZODNF-UHFFFAOYSA-N
- Canonical SMILES
- CN2NC(C(=O)NCC1CCCNC1)c3ccccc3(C2(=O))
- Standard InChI
- InChI=1S/C16H14N4O2/c1-20-16(22)13-7-3-2-6-12(13)14(19-20)15(21)18-10-11-5-4-8-17-9-11/h2-9H,10H2,1H3,(H,18,21)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]C2=NN[CH]c3ccccc23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.729
- 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 · 1986164