Molecule card · MolClass #34664
24807012
24807012: 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
- 24807012Antifungal Pump Inhibitors · compound_name24807012Mitochondrial Fusion · compound_name
- MolClass ID
- 34664
- InChIKey
- ZUXHVMXOTOYINI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)C4Oc2ccccc2C3CC(=NN34)c5cccs5
- Standard InChI
- InChI=1S/C21H16N2O2S/c24-20(14-7-2-1-3-8-14)21-23-17(15-9-4-5-10-18(15)25-21)13-16(22-23)19-11-6-12-26-19/h1-12,17,21H,13H2
- Stored Murcko scaffold
- N1=C(c2sccc2)CC3c4ccccc4OC([CH]c5ccccc5)N13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.391
- 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 · 24807012
Mitochondrial Fusion
Dataset #19 · 24807012