Molecule card · MolClass #31442
24820393
24820393: 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
- 24820393Antifungal Pump Inhibitors · compound_name24820393Mitochondrial Fusion · compound_name
- MolClass ID
- 31442
- InChIKey
- NYBMHBRHJMBONN-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN2N=C(c1ccccc1)c3c(C)onc3(C2(=O))
- Standard InChI
- InChI=1S/C15H13N3O2/c1-3-9-18-15(19)14-12(10(2)20-17-14)13(16-18)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3conc3c1
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.
- 49666198#30816
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
- 58.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.403
- 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 · 24820393
Mitochondrial Fusion
Dataset #19 · 24820393