Molecule card · MolClass #9508
10321498
10321498: 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
- Imported compound names
- 10321498P.falciparum Sensitivity · compound_name
- MolClass ID
- 9508
- InChIKey
- KQWVAUSXZDRQPZ-OREGWCPLSA-N
- Canonical SMILES
- C=CCN1CC(C)N(CC1(C))C(c2ccc(cc2)C(=O)N(CC)CC)c3cccc(c3)OC
- Standard InChI
- InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)N3CCNCC3
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 01209#978
- Cyclizine hydrochloride#1692
- Cetirizine dihydrochloride#1720
- Hydroxyzine dihydrochloride#1757
- (1-[(4-Chlorophenyl)phenyl-methyl]-4-methylpiperazine)#1782
- Hydroxyzine#9092
- cetirizine#9270
- Cl.Cl.OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1#155236
- Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1#155387
- Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1#155410
- Cl.CN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1#155450
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.629 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.834
- 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.
P.falciparum Sensitivity
Dataset #8 · 10321498