Molecule card · MolClass #27836
49665168
49665168: 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
- 49665168Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27836
- InChIKey
- FNAYHWOEEFYCAK-VTONZJQESA-N
- Canonical SMILES
- CCC(C)NC(=O)C3N2C(=O)c1c(ccc(OC)c1(OC))C2SC3(C)(C)
- Standard InChI
- InChI=1S/C19H26N2O4S/c1-7-10(2)20-16(22)15-19(3,4)26-18-11-8-9-12(24-5)14(25-6)13(11)17(23)21(15)18/h8-10,15,18H,7H2,1-6H3,(H,20,22)/t10?,15-,18?/m1/s1
- Stored Murcko scaffold
- S1CCN2[CH]c3ccccc3C12
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.533
- 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 · 49665168