Molecule card · MolClass #34206
81066305
81066305: 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
- 81066305Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34206
- InChIKey
- RGKANRNVZHWGCA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c3ccc4C(=O)c2c(cccc2S(=O)(=O)c4(c3))C(=O)NC5CCCCC5
- Standard InChI
- InChI=1S/C28H27NO6S/c1-34-22-14-12-17(15-23(22)35-2)18-11-13-20-25(16-18)36(32,33)24-10-6-9-21(26(24)27(20)30)28(31)29-19-7-4-3-5-8-19/h6,9-16,19H,3-5,7-8H2,1-2H3,(H,29,31)
- Stored Murcko scaffold
- S1c2cccc([CH]NC3CCCCC3)c2[CH]c4ccc(cc14)-c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 505.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.263
- 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 · 81066305