Molecule card · MolClass #16533
3117798
3117798: 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
- 16533
- InChIKey
- VLKPMMZYFKMKEC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c3cn4c2ccccc2n(N)c4(n3)
- Standard InChI
- InChI=1S/C17H16N4O2/c1-22-15-8-7-11(9-16(15)23-2)12-10-20-13-5-3-4-6-14(13)21(18)17(20)19-12/h3-10H,18H2,1-2H3
- Stored Murcko scaffold
- n1c(cn2c1[nH]c3ccccc32)-c4ccccc4
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.
- 3021382#16739
- ZINC05285315#23670
- CCC(=O)c1n2c3ccccc3N(C)c2nc1c1ccccc1#152467
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.619
- 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 · 3117798