Molecule card · MolClass #30537
24782885
24782885: 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
- 24782885Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30537
- InChIKey
- FYDSKNZUFVFUBG-UVTDQMKNSA-N
- Canonical SMILES
- CCC23(CN1CCN(CC(C1)C2(=NNC(N)=O))C3)
- Standard InChI
- InChI=1S/C12H21N5O/c1-2-12-7-16-3-4-17(8-12)6-9(5-16)10(12)14-15-11(13)18/h9H,2-8H2,1H3,(H3,13,15,18)/b14-10-
- Stored Murcko scaffold
- [CH]1C2CN3CCN(C2)CC1C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.888
- 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 · 24782885