Molecule card · MolClass #30299
24812948
24812948: 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
- 24812948Antifungal Pump Inhibitors · compound_name24812948Mitochondrial Fusion · compound_name
- MolClass ID
- 30299
- InChIKey
- YDZOSJKXWVVGJE-DTGSLFFUSA-N
- Canonical SMILES
- CC(C)CSC4=NSC3=NC(=O)C(=CC1=COc2ccccc2(C1(=O)))C(=N)N34
- Standard InChI
- InChI=1S/C19H16N4O3S2/c1-10(2)9-27-19-22-28-18-21-17(25)13(16(20)23(18)19)7-11-8-26-14-6-4-3-5-12(14)15(11)24/h3-8,10,20H,9H2,1-2H3/b13-7-,20-16?
- Stored Murcko scaffold
- N=1SC2=N[CH]C(=CC3=COc4ccccc4[CH]3)[CH]N2C1
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.
- 17510269#36427
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 145.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.216
- 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 · 24812948
Mitochondrial Fusion
Dataset #19 · 24812948