Molecule card · MolClass #31056
17388379
17388379: 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
- 17388379Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31056
- InChIKey
- GHEFRMSTDBEUMV-DHRITJCHSA-N
- Canonical SMILES
- Cc3nn(c(O)c3(C=Nc2c(C#N)c1CCCc1s2))c5cccc4ccccc45
- Standard InChI
- InChI=1S/C23H18N4OS/c1-14-19(13-25-22-18(12-24)17-9-5-11-21(17)29-22)23(28)27(26-14)20-10-4-7-15-6-2-3-8-16(15)20/h2-4,6-8,10,13,28H,5,9,11H2,1H3/b25-13+
- Stored Murcko scaffold
- N(=Cc1cnn(c1)-c2cccc3ccccc32)c4sc5c(c4)CCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.881
- 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 · 17388379