Molecule card · MolClass #28351
14742505
14742505: 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
- 14742505Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28351
- InChIKey
- RQNZTTLPJUUBDM-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCc2nc6c(cc2(C1))c(N)c(C(=O)C45(CC3CC(CC(C3)C4)C5))s6
- Standard InChI
- InChI=1S/C22H27N3OS/c1-25-3-2-17-15(11-25)7-16-18(23)19(27-21(16)24-17)20(26)22-8-12-4-13(9-22)6-14(5-12)10-22/h7,12-14H,2-6,8-11,23H2,1H3
- Stored Murcko scaffold
- n1c2sc(cc2cc3c1CCNC3)[CH]C45CC6CC(CC(C6)C4)C5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.536 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.717
- 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 · 14742505