Molecule card · MolClass #34495
26731877
26731877: 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
- 26731877Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34495
- InChIKey
- SGKCSAOWFCPJNK-PKNBQFBNSA-N
- Canonical SMILES
- O=C(C=Cc1cccs1)N2CCC5(CC2)(Oc6ccc(F)cc6(C(=O)C35(CC(=NO3)c4ccccc4)))
- Standard InChI
- InChI=1S/C28H23FN2O4S/c29-20-8-10-24-22(17-20)26(33)28(18-23(30-35-28)19-5-2-1-3-6-19)27(34-24)12-14-31(15-13-27)25(32)11-9-21-7-4-16-36-21/h1-11,16-17H,12-15,18H2/b11-9+
- Stored Murcko scaffold
- N=1OC2([CH]c3ccccc3OC42CCN([CH]C=Cc5sccc5)CC4)CC1c6ccccc6
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 502.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.604
- 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 · 26731877