Molecule card · MolClass #32509
26668999
26668999: 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
- 26668999Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32509
- InChIKey
- XICNUUJMMQQYKH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc4nnc(NC(=O)C(CC)Sc2nnc3c1ccccc1n(C)c3(n2))s4
- Standard InChI
- InChI=1S/C20H21N7O3S2/c1-4-13(18(29)22-20-25-23-14(32-20)10-15(28)30-5-2)31-19-21-17-16(24-26-19)11-8-6-7-9-12(11)27(17)3/h6-9,13H,4-5,10H2,1-3H3,(H,22,25,29)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CSc2nnc3c(n2)[nH]c4ccccc34
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 178.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.939
- 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 · 26668999