Molecule card · MolClass #34821
22414076
22414076: 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
- 22414076Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34821
- InChIKey
- YZBKDVLJTLRZKR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C4CC=CCC4(C(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccccc3)
- Standard InChI
- InChI=1S/C25H29N3O3/c29-24(22-8-4-5-9-23(22)25(30)31)26-20-10-12-21(13-11-20)28-16-14-27(15-17-28)18-19-6-2-1-3-7-19/h1-7,10-13,22-23H,8-9,14-18H2,(H,26,29)(H,30,31)
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCN(c3ccc(cc3)N[CH]C4CC=CCC4)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.196
- 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 · 22414076