Molecule card · MolClass #28654
49679824
49679824: 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
- 49679824Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28654
- InChIKey
- KDPXDVBKEXKAML-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(C)CCNC(=O)c3cc2c(O)nc1ccccc1c2n3(C)
- Standard InChI
- InChI=1S/C20H26N4O2/c1-4-5-11-23(2)12-10-21-20(26)17-13-15-18(24(17)3)14-8-6-7-9-16(14)22-19(15)25/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,26)(H,22,25)
- Stored Murcko scaffold
- n1cc2cc[nH]c2c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.525
- 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 · 49679824