Molecule card · MolClass #34557
24838483
24838483: 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
- 24838483Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34557
- InChIKey
- ZFAVYDDZBIBVLJ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(NC(=O)CSc3nnc(Cc1cccn1(C))n3(CCc2ccccc2))c(c4)OC
- Standard InChI
- InChI=1S/C26H29N5O3S/c1-30-14-7-10-20(30)16-24-28-29-26(31(24)15-13-19-8-5-4-6-9-19)35-18-25(32)27-22-12-11-21(33-2)17-23(22)34-3/h4-12,14,17H,13,15-16,18H2,1-3H3,(H,27,32)
- Stored Murcko scaffold
- n1nc(n(c1SC[CH]Nc2ccccc2)CCc3ccccc3)Cc4ccc[nH]4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 491.607 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.152
- 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 · 24838483