Molecule card · MolClass #29255
3716785
3716785: 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
- 3716785Antifungal Pump Inhibitors · compound_name3716785Mitochondrial Fusion · compound_name
- MolClass ID
- 29255
- InChIKey
- JTOLXTYEZMNSNR-UHFFFAOYSA-N
- Canonical SMILES
- OC(c1cccs1)c3nccc2ccccc23
- Standard InChI
- InChI=1S/C14H11NOS/c16-14(12-6-3-9-17-12)13-11-5-2-1-4-10(11)7-8-15-13/h1-9,14,16H
- Stored Murcko scaffold
- n1ccc2ccccc2c1Cc3sccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.951
- 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 · 3716785
Mitochondrial Fusion
Dataset #19 · 3716785