Molecule card · MolClass #16463
1249288
1249288: 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
- 16463
- InChIKey
- KPHFDFLRUYKHFZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCNC2NC(c1ccco1)C3COC(C)(C)CC3(C2(C#N))
- Standard InChI
- InChI=1S/C21H28N4O2/c1-5-25(6-2)10-9-23-20-16(13-22)15-12-21(3,4)27-14-17(15)19(24-20)18-8-7-11-26-18/h7-8,11H,5-6,9-10,12,14H2,1-4H3,(H,23,24)
- Stored Murcko scaffold
- n1ccc2c(c1-c3occc3)COCC2
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.
- 3383442#9990
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 74.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.764
- 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 · 1249288