Molecule card · MolClass #28549
14726629
14726629: 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
- 14726629Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28549
- InChIKey
- SBSIQZZXULCQQQ-UHFFFAOYSA-N
- Canonical SMILES
- COCCN(Cc2cc1ccc(C)cc1n3nnnc23)Cc4nnnn4C(C)(C)C
- Standard InChI
- InChI=1S/C20H27N9O/c1-14-6-7-15-11-16(19-22-24-25-28(19)17(15)10-14)12-27(8-9-30-5)13-18-21-23-26-29(18)20(2,3)4/h6-7,10-11H,8-9,12-13H2,1-5H3
- Stored Murcko scaffold
- n1n[nH]c(n1)CNCc2cc3ccccc3n4nnnc24
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.113
- 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 · 14726629