Molecule card · MolClass #32933
24829773
24829773: 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
- 24829773Antifungal Pump Inhibitors · compound_name24829773Mitochondrial Fusion · compound_name
- MolClass ID
- 32933
- InChIKey
- DWNDJELRQBVAMC-UHFFFAOYSA-N
- Canonical SMILES
- NC2=C(C(=O)CN2(NC(=O)c1ccco1))c3nc(cs3)c4cccc(c4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H13N5O5S/c19-16-15(13(24)8-22(16)21-17(25)14-5-2-6-28-14)18-20-12(9-29-18)10-3-1-4-11(7-10)23(26)27/h1-7,9H,8,19H2,(H,21,25)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C3=CN(N[CH]c4occc4)C[CH]3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.58
- 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 · 24829773
Mitochondrial Fusion
Dataset #19 · 24829773