Molecule card · MolClass #33050
14727640
14727640: 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
- 14727640Antifungal Pump Inhibitors · compound_name14727640Mitochondrial Fusion · compound_name
- MolClass ID
- 33050
- InChIKey
- WQVVNESXOJZMTN-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cc(CNC(=O)c2c(c1c(cccc1s2)Cl)Cl)cn3
- Standard InChI
- InChI=1S/C14H11Cl2N3OS/c1-19-7-8(6-18-19)5-17-14(20)13-12(16)11-9(15)3-2-4-10(11)21-13/h2-4,6-7H,5H2,1H3,(H,17,20)
- Stored Murcko scaffold
- n1cc(c[nH]1)CN[CH]c2sc3ccccc3c2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.266
- 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 · 14727640
Mitochondrial Fusion
Dataset #19 · 14727640