Molecule card · MolClass #34581
24833253
24833253: 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
- 24833253Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34581
- InChIKey
- RXNDLAJGEMWOPM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c4c1CCC(C)Cc1sc4(NC(=O)CN2N=C(C(=O)O)c3ccccc3(C2(=O)))
- Standard InChI
- InChI=1S/C23H23N3O6S/c1-3-32-23(31)18-15-9-8-12(2)10-16(15)33-20(18)24-17(27)11-26-21(28)14-7-5-4-6-13(14)19(25-26)22(29)30/h4-7,12H,3,8-11H2,1-2H3,(H,24,27)(H,29,30)
- Stored Murcko scaffold
- N1=Cc2ccccc2[CH]N1C[CH]Nc3sc4c(c3)CCCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.385
- 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 · 24833253