Molecule card · MolClass #25486
103165320
103165320: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103165320Liver Toxcicity · compound_name49681620Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25486
- InChIKey
- FABPRXSRWADJSP-MEDUHNTESA-N
- Canonical SMILES
- COc3c(c(F)cc2C(=O)C(=CN(C1CC1)c23)C(=O)O)N4CC5CCCNC5(C4)
- Standard InChI
- InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
- Stored Murcko scaffold
- C=1[CH]c2ccc(cc2N(C1)C3CC3)N4CC5NCCCC5C4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.182
- 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.
Liver Toxcicity
Dataset #17 · 103165320
Antifungal Pump Inhibitors
Dataset #18 · 49681620