Molecule card · MolClass #34448
49827602
49827602: 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
- 49827602Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34448
- InChIKey
- YYAFEVBQBCKGEH-UHFFFAOYSA-N
- Canonical SMILES
- CCn1ccc(n1)C(=O)Nc3c(C(=O)OC)c2CCCc2s3
- Standard InChI
- InChI=1S/C15H17N3O3S/c1-3-18-8-7-10(17-18)13(19)16-14-12(15(20)21-2)9-5-4-6-11(9)22-14/h7-8H,3-6H2,1-2H3,(H,16,19)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]Nc2sc3c(c2)CCC3
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.
- 49714859#34329
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 101.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.461
- 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 · 49827602