Molecule card · MolClass #6917
107027-12-3
107027-12-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 6917
- InChIKey
- DKGAQCFUFLDBDT-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCNC(=O)c2cccc1ccc(nc12)c3ccccc3
- Standard InChI
- InChI=1S/C20H21N3O/c1-23(2)14-13-21-20(24)17-10-6-9-16-11-12-18(22-19(16)17)15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- n1c2ccccc2ccc1-c3ccccc3
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.
- 16219029#9401
- 1721516#12441
- 3630-0410#24914
- K783-3556#24995
- 49714036#30969
- 22403041#34919
- 22413217#49936
- 17407079#51139
- OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1#150903
- CN(C)c1ccc(cc1)c1ccc2ccccc2n1#151127
- CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1#154783
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.412
- 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.
Toxicity Benchmark
Dataset #5 · 107027-12-3
Ames Categorization
Dataset #6 · 107027-12-3