Molecule card · MolClass #29046
24809021
24809021: 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
- 24809021Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29046
- InChIKey
- QQJNEBNEIKEFPM-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC(N(Cc2cc1cc(C)ccc1n3nnnc23)C4CCCC4)=S
- Standard InChI
- InChI=1S/C20H26N6OS/c1-14-7-8-18-15(11-14)12-16(19-22-23-24-26(18)19)13-25(17-5-3-4-6-17)20(28)21-9-10-27-2/h7-8,11-12,17H,3-6,9-10,13H2,1-2H3,(H,21,28)
- Stored Murcko scaffold
- n1nc2c(cc3ccccc3n2n1)C[N]C4CCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.789
- 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 · 24809021