Molecule card · MolClass #29638
3712588
3712588: 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
- 3712588Antifungal Pump Inhibitors · compound_name3712588Mitochondrial Fusion · compound_name
- MolClass ID
- 29638
- InChIKey
- XVHCHXSYMTYDFM-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(C)c(NC(=O)c3cc2c(nc1n2(ccs1))s3)c(C)c4
- Standard InChI
- InChI=1S/C17H15N3OS2/c1-9-6-10(2)14(11(3)7-9)18-15(21)13-8-12-16(23-13)19-17-20(12)4-5-22-17/h4-8H,1-3H3,(H,18,21)
- Stored Murcko scaffold
- n1c2sc([CH]Nc3ccccc3)cc2n4ccsc14
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
- 3
- 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
- 102.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.586
- 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 · 3712588
Mitochondrial Fusion
Dataset #19 · 3712588