Molecule card · MolClass #29457
49648849
49648849: 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
- 49648849Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29457
- InChIKey
- IRPBFUDDFNSHGO-NSHDSACASA-N
- Canonical SMILES
- COc3ccccc3(CN1CC(=O)N2CSCC2(C1(=O)))
- Standard InChI
- InChI=1S/C14H16N2O3S/c1-19-12-5-3-2-4-10(12)6-15-7-13(17)16-9-20-8-11(16)14(15)18/h2-5,11H,6-9H2,1H3/t11-/m0/s1
- Stored Murcko scaffold
- S1CN2[CH]CN([CH]C2C1)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.759
- 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 · 49648849