Molecule card · MolClass #30376
864216
864216: 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
- 864216Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30376
- InChIKey
- ZOHRCALOGFNDEZ-XPCCGILXSA-N
- Canonical SMILES
- CC4(C)(C(C(=O)NCc1ccco1)N3C(=O)c2ccccc2C3S4)
- Standard InChI
- InChI=1S/C18H18N2O3S/c1-18(2)14(15(21)19-10-11-6-5-9-23-11)20-16(22)12-7-3-4-8-13(12)17(20)24-18/h3-9,14,17H,10H2,1-2H3,(H,19,21)/t14-,17?/m1/s1
- Stored Murcko scaffold
- o1cccc1CN[CH]C2N3[CH]c4ccccc4C3SC2
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.
- 864219#39497
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.137
- 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 · 864216