Molecule card · MolClass #14719
3042476
3042476: 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
- 14719
- InChIKey
- IKECPOJZMIGCNE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(N1CCCC(C1)C(=O)O)n3cnnc3(n2)
- Standard InChI
- InChI=1S/C12H15N5O2/c1-8-5-10(17-7-13-15-12(17)14-8)16-4-2-3-9(6-16)11(18)19/h5,7,9H,2-4,6H2,1H3,(H,18,19)
- Stored Murcko scaffold
- n1nc2nccc(n2c1)N3CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.364
- 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 · 3042476