Molecule card · MolClass #34360
49674184
49674184: 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
- 49674184Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34360
- InChIKey
- AHWDVEFKMDPDJY-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(c1)C(=O)Nc3c(C(N)=O)c2CCCc2s3)OC
- Standard InChI
- InChI=1S/C17H18N2O4S/c1-22-10-6-9(7-11(8-10)23-2)16(21)19-17-14(15(18)20)12-4-3-5-13(12)24-17/h6-8H,3-5H2,1-2H3,(H2,18,20)(H,19,21)
- Stored Murcko scaffold
- s1c(cc2c1CCC2)N[CH]c3ccccc3
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.
- 49642322#34429
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.326
- 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 · 49674184