Molecule card · MolClass #17054
1965542
1965542: 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
- 17054
- InChIKey
- CELDRNWFTNFGAD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nn1(C))C(=O)NNC(=O)C3NCCc2ccccc23
- Standard InChI
- InChI=1S/C16H15N5O2/c1-10-9-13(20-21(10)2)15(22)18-19-16(23)14-12-6-4-3-5-11(12)7-8-17-14/h3-9H,1-2H3,(H,18,22)(H,19,23)
- Stored Murcko scaffold
- n1ccc2ccccc2c1[CH]NN[CH]c3n[nH]cc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.048
- 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 · 1965542