Molecule card · MolClass #34272
49731156
49731156: 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
- 49731156Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34272
- InChIKey
- YDLGTOAARMODFP-UHFFFAOYSA-N
- Canonical SMILES
- CCC1CCCCN1C(=O)c3cc2C(=O)N4C=CC=C(C)C4(=Nc2s3)
- Standard InChI
- InChI=1S/C19H21N3O2S/c1-3-13-8-4-5-9-21(13)19(24)15-11-14-17(25-15)20-16-12(2)7-6-10-22(16)18(14)23/h6-7,10-11,13H,3-5,8-9H2,1-2H3
- Stored Murcko scaffold
- N=1c2sc(cc2[CH]N3C=CC=CC13)[CH]N4CCCCC4
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
- 5
- 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
- 81.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.947
- 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 · 49731156