Molecule card · MolClass #35442
4242581
4242581: 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
- 4242581Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35442
- InChIKey
- VOASJRIZBLAKMB-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3cc(ccc3(NC(N2(CCCN1CCCCC1))=S))N4CCOCC4
- Standard InChI
- InChI=1S/C20H28N4O2S/c25-19-17-15-16(23-11-13-26-14-12-23)5-6-18(17)21-20(27)24(19)10-4-9-22-7-2-1-3-8-22/h5-6,15H,1-4,7-14H2,(H,21,27)
- Stored Murcko scaffold
- O1CCN(c2ccc3N[CH]N([CH]c3c2)CCCN4CCCCC4)CC1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.519
- 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 · 4242581