Molecule card · MolClass #33083
863478
863478: 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
- 863478Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33083
- InChIKey
- QRVFVWUCRIIFEI-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2c(NC(C)CC)nc1c2(C(=O)NC(=O)N1(C))
- Standard InChI
- InChI=1S/C14H23N5O2/c1-5-7-8-19-10-11(16-13(19)15-9(3)6-2)18(4)14(21)17-12(10)20/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21)
- Stored Murcko scaffold
- [N]1[CH]N[CH]c2[nH]cnc12
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 00013#837
- LOPAC 00005#1105
- 1676#9740
- 855784#25924
- 24813083#39597
- 845809#42497
- 849575#43514
- 848572#45655
- 847404#45751
- 4261364#52063
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.434
- 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 · 863478