Molecule card · MolClass #34290
49722609
49722609: 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
- 49722609Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34290
- InChIKey
- JHOXGOMPOVDURK-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)c3cc4C(=O)N(CC(=O)NCCN2CCCCC2(C))N=C(C)n4(n3)
- Standard InChI
- InChI=1S/C24H32N6O2/c1-4-19-8-10-20(11-9-19)21-15-22-24(32)29(26-18(3)30(22)27-21)16-23(31)25-12-14-28-13-6-5-7-17(28)2/h8-11,15,17H,4-7,12-14,16H2,1-3H3,(H,25,31)
- Stored Murcko scaffold
- N1=Cn2nc(cc2[CH]N1C[CH]NCCN3CCCCC3)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.658
- 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 · 49722609