Molecule card · MolClass #17758
1173492
1173492: 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
- 17758
- InChIKey
- QERYPZDMMYDWTF-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(CC)Cn2c3ccccc3(nc2(c1nonc1(N)))
- Standard InChI
- InChI=1S/C17H23N5O/c1-3-5-8-12(4-2)11-22-14-10-7-6-9-13(14)19-17(22)15-16(18)21-23-20-15/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H2,18,21)
- Stored Murcko scaffold
- n1onc(c1)-c2nc3ccccc3[nH]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.914
- 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 · 1173492