Molecule card · MolClass #25881
26725257
26725257: 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
- 26725257Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25881
- InChIKey
- FUXVKZWTXQUGMW-FQEVSTJZSA-N
- Canonical SMILES
- CCC3(O)(C(=O)OCC=2C(=O)N4Cc1cc5c(N)cccc5(nc1C4(=CC=23)))
- Standard InChI
- InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1
- Stored Murcko scaffold
- n1c2ccccc2cc3c1C4=CC5=C([CH]N4C3)CO[CH]C5
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.
- LOPAC 00814#857
- Camptothecine (S,+)#1532
- Topotecan#9242
- 3000451#11845
- AZM596#92586
- CCC1(O)C(=O)OCC2C(=O)N3Cc4cc5cc(O)ccc5nc4C3=CC=21#156441
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.701
- 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 · 26725257