Molecule card · MolClass #25972
858718
858718: 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
- 858718Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25972
- InChIKey
- HWCVSRBMTHAIJC-BDJLRTHQSA-N
- Canonical SMILES
- CC1=CC(=O)OC(C)=C1C(=O)n4nc(C)c2c4(CC3C2C3(C)(C))
- Standard InChI
- InChI=1S/C18H20N2O3/c1-8-6-13(21)23-10(3)14(8)17(22)20-12-7-11-16(18(11,4)5)15(12)9(2)19-20/h6,11,16H,7H2,1-5H3/t11-,16-/m1/s1
- Stored Murcko scaffold
- n1cc2c(n1[CH]C3=CO[CH]C=C3)CC4CC24
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.641
- 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 · 858718