Molecule card · MolClass #9613
443600
443600: 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
- 443600P.falciparum Sensitivity · compound_name
- MolClass ID
- 9613
- InChIKey
- XJLATMLVMSFZBN-VYDXJSESSA-N
- Canonical SMILES
- CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1(CO)
- Standard InChI
- InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
- Stored Murcko scaffold
- [N]1CCCC1
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 00675#228
- LOPAC 00579#256
- LOPAC 01164#955
- LOPAC 01218#1037
- Captopril#1334
- 94740-40-6#3354
- 94740-40-6#7691
- 3214396#11704
- 1940#18220
- 295#18810
- 596#19106
- 1330#19819
- 2376#20824
- 4452#22796
- ZINC31156552#23730
- HMDB11173#24219
- HMDB11174#24220
- 844194#29829
- 85200977#31396
- 22413207#32814
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.33
- 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 · 443600