Molecule card · MolClass #34006
49648275
49648275: 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
- 49648275Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34006
- InChIKey
- NRPZDHKNQNHJFM-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OCCN1c5c6cccc(c2ccccc2)c6(nc(c3cccs3)c5(c4ccccc4))
- Standard InChI
- InChI=1S/C28H20N2O2S/c31-28-30(16-17-32-28)27-22-14-7-13-21(19-9-3-1-4-10-19)25(22)29-26(23-15-8-18-33-23)24(27)20-11-5-2-6-12-20/h1-15,18H,16-17H2
- Stored Murcko scaffold
- n1c(-c2sccc2)c(-c3ccccc3)c(c4cccc(-c5ccccc5)c14)N6[CH]OCC6
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.538 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.453
- 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 · 49648275