Molecule card · MolClass #35501
846344
846344: 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
- 846344Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35501
- InChIKey
- MVXUCLVJBZKIPM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CN(Cc2ccco2)C(c3ccncc3)c5nnnn5(C4CCCC4)
- Standard InChI
- InChI=1S/C24H26N6O/c1-2-7-19(8-3-1)17-29(18-22-11-6-16-31-22)23(20-12-14-25-15-13-20)24-26-27-28-30(24)21-9-4-5-10-21/h1-3,6-8,11-16,21,23H,4-5,9-10,17-18H2
- Stored Murcko scaffold
- n1nc(n(n1)C2CCCC2)C(c3ccncc3)N(Cc4occc4)Cc5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.67
- 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 · 846344