Molecule card · MolClass #16366
3042109
3042109: 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
- 16366
- InChIKey
- ADACLWZXPSYZBG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1CCCCN1)c2nnc(o2)C3CCCNC3
- Standard InChI
- InChI=1S/C14H11N5O2/c20-12(17-9-11-5-1-2-7-16-11)14-19-18-13(21-14)10-4-3-6-15-8-10/h1-8H,9H2,(H,17,20)
- Stored Murcko scaffold
- n1nc(oc1[CH]NCc2ncccc2)-c3cnccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.015
- 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 · 3042109