Molecule card · MolClass #33857
26660820
26660820: 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
- 26660820Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33857
- InChIKey
- XILOWEKACPNHJM-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CC(=O)NN(Cc1ccccc1)c2ccccc2
- Standard InChI
- InChI=1S/C19H25N3O/c1-3-21(4-2)16-19(23)20-22(18-13-9-6-10-14-18)15-17-11-7-5-8-12-17/h5-14H,3-4,15-16H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)NCc2ccccc2
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.
- (3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
- 2045-52-5#2987
- 92-59-1#5415
- 833988#10662
- 833981#10663
- 766823#10709
- 1914316#12578
- 1914321#12579
- 1914360#12584
- 1698#20172
- 1778#20252
- ZINC20430546#23589
- 22414337#34805
- 7974262#35365
- 24821890#49156
- 22403684#50186
- 22403589#50187
- 17505464#50689
- 17415096#50867
- 17415143#50868
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.138
- 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 · 26660820