Molecule card · MolClass #34639
24813603
24813603: 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
- 24813603Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34639
- InChIKey
- UNHDLLXYRPABOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc3cn(CC(=O)Nc1ccc2OCOc2(c1))c4ccccc34
- Standard InChI
- InChI=1S/C18H14N2O4/c21-10-12-8-20(15-4-2-1-3-14(12)15)9-18(22)19-13-5-6-16-17(7-13)24-11-23-16/h1-8,10H,9,11H2,(H,19,22)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)N[CH]Cn3ccc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.32
- 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 · 24813603