Molecule card · MolClass #35087
17504727
17504727: 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
- 17504727Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35087
- InChIKey
- FXPXVTPHAMROOQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4c(C)nc(NC(=O)CSc3nnc(Cn2nnc1ccccc12)n3(C))s4
- Standard InChI
- InChI=1S/C18H18N8O3S2/c1-10-15(16(28)29-3)31-17(19-10)20-14(27)9-30-18-23-22-13(25(18)2)8-26-12-7-5-4-6-11(12)21-24-26/h4-7H,8-9H2,1-3H3,(H,19,20,27)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2nccs2)Cn3nnc4ccccc43
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 183.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.963
- 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 · 17504727