Molecule card · MolClass #29796
844875
844875: 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
- 844875Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29796
- InChIKey
- OVWVFAYSAYKGFV-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2c(nc1c2(C(=O)N(C)C(=O)N1(C)))SCc3cc(O)nc4ccccc34
- Standard InChI
- InChI=1S/C20H21N5O3S/c1-4-9-25-16-17(23(2)20(28)24(3)18(16)27)22-19(25)29-11-12-10-15(26)21-14-8-6-5-7-13(12)14/h5-8,10H,4,9,11H2,1-3H3,(H,21,26)
- Stored Murcko scaffold
- n1cnc2nc(SCc3ccnc4ccccc43)[nH]c2c1
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
- 7
- 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
- 116.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.25
- 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 · 844875