Molecule card · MolClass #32046
85272520
85272520: 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
- 85272520Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32046
- InChIKey
- KFOXVIYVOVFHIO-QIFOKDCASA-N
- Canonical SMILES
- CCOC(=O)C1CCCN(C1)S(=O)(=O)NCC2OC(C(O)C2(O))n4cnc3c(N)ncnc34
- Standard InChI
- InChI=1S/C18H27N7O7S/c1-2-31-18(28)10-4-3-5-24(7-10)33(29,30)23-6-11-13(26)14(27)17(32-11)25-9-22-12-15(19)20-8-21-16(12)25/h8-11,13-14,17,23,26-27H,2-7H2,1H3,(H2,19,20,21)/t10?,11-,13-,14-,17-/m1/s1
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OC(CNSN4CCCCC4)CC3)c1
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
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 203.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 485.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.273
- 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 · 85272520