Molecule card · MolClass #31031
3712795
3712795: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3712795Antifungal Pump Inhibitors · compound_name3712795Mitochondrial Fusion · compound_name
- MolClass ID
- 31031
- InChIKey
- XWINYQRDDBATEP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(c(C)n2(CC1CCCO1))c4csc(NC(=O)C=3C=CC(=O)N(C)N=3)n4
- Standard InChI
- InChI=1S/C20H23N5O3S/c1-12-9-15(13(2)25(12)10-14-5-4-8-28-14)17-11-29-20(21-17)22-19(27)16-6-7-18(26)24(3)23-16/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,21,22,27)
- Stored Murcko scaffold
- n1nc(ccc1)[CH]Nc2nc(cs2)-c3ccn(c3)CC4OCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.767
- 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 · 3712795
Mitochondrial Fusion
Dataset #19 · 3712795