Molecule card · MolClass #30298
49674136
49674136: 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
- 49674136Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30298
- InChIKey
- QOVKAUABXULPQJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC(=O)c3c(N)c2C(=O)NC(=O)N(c1ccc(cc1)OC)c2s3
- Standard InChI
- InChI=1S/C18H17N3O6S/c1-3-27-12(23)8-11(22)15-14(19)13-16(24)20-18(25)21(17(13)28-15)9-4-6-10(26-2)7-5-9/h4-7H,3,8,19H2,1-2H3,(H,20,24,25)
- Stored Murcko scaffold
- s1ccc2[CH]N[CH]N(c3ccccc3)c12
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 156.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.728
- 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 · 49674136