Molecule card · MolClass #32450
24781721
24781721: 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
- 24781721Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32450
- InChIKey
- LSOUOZODHCGMCX-UHFFFAOYSA-N
- Canonical SMILES
- COC(c1ccccc1)c4nnc(CCC(=O)N(C)C(C2CC2)C3CC3)o4
- Standard InChI
- InChI=1S/C21H27N3O3/c1-24(19(14-8-9-14)15-10-11-15)18(25)13-12-17-22-23-21(27-17)20(26-2)16-6-4-3-5-7-16/h3-7,14-15,19-20H,8-13H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH][N]C(C3CC3)C4CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.283
- 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 · 24781721