Molecule card · MolClass #34316
57260237
57260237: 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
- 57260237Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34316
- InChIKey
- XFLDJBWPQQCLNL-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4nc(cc(C(=O)N1CCN(CC1)S(=O)(=O)c2c(C)noc2(C))c4(c3))c5ccccc5
- Standard InChI
- InChI=1S/C26H26N4O4S/c1-17-9-10-23-21(15-17)22(16-24(27-23)20-7-5-4-6-8-20)26(31)29-11-13-30(14-12-29)35(32,33)25-18(2)28-34-19(25)3/h4-10,15-16H,11-14H2,1-3H3
- Stored Murcko scaffold
- n1occ(SN2CCN([CH]c3cc(nc4ccccc43)-c5ccccc5)CC2)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.576 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.922
- 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 · 57260237