Molecule card · MolClass #29561
14727821
14727821: 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
- 14727821Antifungal Pump Inhibitors · compound_name14727821Mitochondrial Fusion · compound_name
- MolClass ID
- 29561
- InChIKey
- QRFUTURFHZKKPS-UHFFFAOYSA-N
- Canonical SMILES
- c2cc1cccc5c1c(c2)N=C3N5(C(=CS3)c4ccc(cc4)Cl)
- Standard InChI
- InChI=1S/C19H11ClN2S/c20-14-9-7-12(8-10-14)17-11-23-19-21-15-5-1-3-13-4-2-6-16(18(13)15)22(17)19/h1-11H
- Stored Murcko scaffold
- N=1c2cccc3cccc(c23)N4C1SC=C4c5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.824 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.185
- 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 · 14727821
Mitochondrial Fusion
Dataset #19 · 14727821