Molecule card · MolClass #35270
14738447
14738447: 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
- 14738447Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35270
- InChIKey
- YLVNNRKUFKXGGJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC3=Nc4c1ccccc1sc4(C(=O)N3(CCc2ccccc2)))NCc5ccco5
- Standard InChI
- InChI=1S/C25H21N3O3S2/c29-21(26-15-18-9-6-14-31-18)16-32-25-27-22-19-10-4-5-11-20(19)33-23(22)24(30)28(25)13-12-17-7-2-1-3-8-17/h1-11,14H,12-13,15-16H2,(H,26,29)
- Stored Murcko scaffold
- N1=C(SC[CH]NCc2occc2)N([CH]c3sc4ccccc4c13)CCc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.586 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.324
- 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 · 14738447