Molecule card · MolClass #32808
49820116
49820116: 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
- 49820116Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32808
- InChIKey
- NFWSBXVVYKGQEX-IBGZPJMESA-N
- Canonical SMILES
- CC3=C(CCC(=O)N1CCCC1(C(=O)O))C(=O)Oc4c(C)c5oc2CCCCc2c5(cc34)
- Standard InChI
- InChI=1S/C25H27NO6/c1-13-15(9-10-21(27)26-11-5-7-19(26)24(28)29)25(30)32-22-14(2)23-18(12-17(13)22)16-6-3-4-8-20(16)31-23/h12,19H,3-11H2,1-2H3,(H,28,29)/t19-/m0/s1
- Stored Murcko scaffold
- O1[CH]C(=Cc2cc3c(oc4c3CCCC4)cc12)CC[CH]N5CCCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.979
- 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 · 49820116