Molecule card · MolClass #16987
1908544
1908544: 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
- 16987
- InChIKey
- YMSBYEPYWWDKMQ-UHFFFAOYSA-N
- Canonical SMILES
- ON=CNC(=O)C(c1ccc(cc1)Cl)C2NCC(CC2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C15H10Cl2F3N3O2/c16-10-3-1-8(2-4-10)12(14(24)22-7-23-25)13-11(17)5-9(6-21-13)15(18,19)20/h1-7,12,25H,(H,22,23,24)
- Stored Murcko scaffold
- n1ccccc1Cc2ccccc2
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 00775#239
- LOPAC 00712#244
- LOPAC 00833#302
- LOPAC 00850#354
- LOPAC 00107#907
- Carbinoxamine maleate salt#1432
- doxylamine#9307
- 6433334#9554
- 5281070#9585
- 17387561#46535
- CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.OP(O)(O)=O#153591
- CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153623
- CN(C)CCC(c1ccccc1)c1ccccn1.OC(=O)C=CC(O)=O#153625
- CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153890
- CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(O)=O#153929
- CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#155222
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.16 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.042
- 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 · 1908544