Molecule card · MolClass #35518
22410258
22410258: 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
- 22410258Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35518
- InChIKey
- HJHXFSXDTWJOQS-RELWKKBWSA-N
- Canonical SMILES
- COc1ccc(cc1)C=C(C#N)C(=O)Nc2cc(ccc2N3CCCCC3)S(=O)(=O)N4CCCCC4
- Standard InChI
- InChI=1S/C27H32N4O4S/c1-35-23-10-8-21(9-11-23)18-22(20-28)27(32)29-25-19-24(36(33,34)31-16-6-3-7-17-31)12-13-26(25)30-14-4-2-5-15-30/h8-13,18-19H,2-7,14-17H2,1H3,(H,29,32)/b22-18+
- Stored Murcko scaffold
- S(c1ccc(c(c1)N[CH]C=Cc2ccccc2)N3CCCCC3)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 508.634 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.966
- 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 · 22410258