Molecule card · MolClass #4127
749-49-5
749-49-5: 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
- 4127
- InChIKey
- RPXJKXMRQAQKQM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC4CN3CCC4(CC3(C(OC(=O)C(C)O)c2ccnc1ccc(cc12)OC))
- Standard InChI
- InChI=1S/C23H28N2O4/c1-4-15-13-25-10-8-16(15)11-21(25)22(29-23(27)14(2)26)18-7-9-24-20-6-5-17(28-3)12-19(18)20/h4-7,9,12,14-16,21-22,26H,1,8,10-11,13H2,2-3H3
- Stored Murcko scaffold
- n1ccc(c2ccccc12)CC3N4CCC(CC4)C3
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 00230#934
- (-)-Cinchonidine#1308
- Cinchonine#1538
- Quinidine hydrochloride monohydrate#1583
- Hydroquinine hydrobromide hydrate#1716
- 83-75-0#3431
- 83-75-0#7759
- 60-93-5#7897
- 24867531#9553
- 24867529#9561
- 3177396#11982
- 3650157#12270
- HMDB01091#23975
- 103174026#25432
- COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1.OS(O)(=O)=O#152173
- COc1ccc2nccc(C(OC(C)=O)C3CC4CCN3CC4C=C)c2c1#154363
- OC(C1CC2CCN1CC2C=C)c1ccnc2ccccc21#155281
- O.Cl.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1#155315
- O.Br.CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc21#155405
- C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=C(O)C(O)C(O)C(O)C(O)CO#155799
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 71.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.833
- 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 · 749-49-5