Molecule card · MolClass #33966
49667695
49667695: 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
- 49667695Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33966
- InChIKey
- AATZSEQULIIDGK-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(CC)CCNC(=O)C3=CN(C)C(=O)c2c3(c1ccccc1n2(C))
- Standard InChI
- InChI=1S/C22H30N4O2/c1-5-7-13-26(6-2)14-12-23-21(27)17-15-24(3)22(28)20-19(17)16-10-8-9-11-18(16)25(20)4/h8-11,15H,5-7,12-14H2,1-4H3,(H,23,27)
- Stored Murcko scaffold
- n1ccc2c(c1)[nH]c3ccccc32
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 00902#469
- LOPAC 00614#479
- LOPAC 00903#489
- LOPAC 00954#547
- Harmane hydrochloride#1442
- Harmine hydrochloride#1443
- Harmol hydrochloride monohydrate#1444
- NORHARMAN#2128
- 21655-84-5#3868
- 343-27-1#3930
- 149022-16-2#6077
- 244-63-3#6260
- 21655-84-5#7519
- 5281404#9584
- 107704#9652
- 104999#9653
- 4375#9713
- 56314665#28609
- 855536#33295
- 14733216#48064
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.344
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 49667695