Molecule card · MolClass #32706
24795600
24795600: 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
- 24795600Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32706
- InChIKey
- VCUNMGCJZZMCQR-UHFFFAOYSA-N
- Canonical SMILES
- OCCNC(=O)C(=O)c2c(cc1ccccn12)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H15ClN2O3/c19-13-6-4-12(5-7-13)15-11-14-3-1-2-9-21(14)16(15)17(23)18(24)20-8-10-22/h1-7,9,11,22H,8,10H2,(H,20,24)
- Stored Murcko scaffold
- c1ccc(cc1)-c2cc3ccccn3c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.777 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.345
- 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 · 24795600