Molecule card · MolClass #28014
3713910
3713910: 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
- 3713910Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28014
- InChIKey
- XBOLGZAHVGZLGE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nn(cc1(O))c2c(c(C)c(C(=O)OC)s2)C(=O)OC
- Standard InChI
- InChI=1S/C15H16N2O7S/c1-5-24-14(20)10-8(18)6-17(16-10)12-9(13(19)22-3)7(2)11(25-12)15(21)23-4/h6,18H,5H2,1-4H3
- Stored Murcko scaffold
- n1cccn1-c2sccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.813
- 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 · 3713910