Molecule card · MolClass #18412
1938290
1938290: 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
- 18412
- InChIKey
- MJENOMJQTCPQGM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OCCOC(=O)C2=C(C)NC(=O)NC2(c1ccccc1Cl)
- Standard InChI
- InChI=1S/C17H21ClN2O4/c1-10(2)23-8-9-24-16(21)14-11(3)19-17(22)20-15(14)12-6-4-5-7-13(12)18/h4-7,10,15H,8-9H2,1-3H3,(H2,19,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CN[CH]N2
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.
- LOPAC 01068#751
- 2962539#10284
- 1920105#13448
- 46500569#28885
- 4257179#32501
- 14728256#41422
- 14746069#48791
- 4263509#52030
- CCCCOC(=O)C1C(NC(=O)NC=1C)c1ccc(OCC)cc1#152331
- CC1NC(=O)NC(c2ccc(Cl)cc2)C=1C(=O)OCC(F)(F)F#152339
- CC(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC(F)(F)F#152385
- CCOC(=O)C1C(NC(=S)NC=1C)c1cccc(Cl)c1#153373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.123
- 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 · 1938290