Molecule card · MolClass #3094
2746-81-8
2746-81-8: 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
- 3094
- InChIKey
- LRWSFOSWNAQHHW-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCC(=O)OCCN4CCN(CCCN3c1ccccc1Sc2ccc(cc23)C(F)(F)F)CC4
- Standard InChI
- InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
- Stored Murcko scaffold
- S1c2ccccc2N(c3ccccc13)CCCN4CCNCC4
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 00285#504
- LOPAC 01145#956
- LOPAC 00319#1148
- LOPAC 00300#1176
- Thiethylperazine malate#2048
- Thioproperazine dimesylate#2060
- 5002-47-1#5772
- 1916461#12882
- 124963228#25093
- Cl.Cl.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1#152012
- Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1#153730
- CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1.OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O#153738
- CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.OC(CC(O)=O)C(O)=O.OC(CC(O)=O)C(O)=O#155225
- CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.CS(O)(=O)=O.CS(O)(=O)=O#155297
- CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O#155797
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 549.693 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.429
- 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 · 2746-81-8
Ames Categorization
Dataset #6 · 2746-81-8