Molecule card · MolClass #28802
24786107
24786107: 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
- 24786107Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28802
- InChIKey
- RGIHQPNXDXVYNX-UHFFFAOYSA-N
- Canonical SMILES
- OCCC2CN(CCN2(Cc1ccc(F)c(F)c1))Cc3cccc4nccnc34
- Standard InChI
- InChI=1S/C22H24F2N4O/c23-19-5-4-16(12-20(19)24)13-28-10-9-27(15-18(28)6-11-29)14-17-2-1-3-21-22(17)26-8-7-25-21/h1-5,7-8,12,18,29H,6,9-11,13-15H2
- Stored Murcko scaffold
- n1ccnc2c1cccc2CN3CCN(Cc4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.074
- 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 · 24786107