Molecule card · MolClass #28051
24826794
24826794: 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
- 24826794Antifungal Pump Inhibitors · compound_name24826794Mitochondrial Fusion · compound_name
- MolClass ID
- 28051
- InChIKey
- YNUZUYPGBODBTD-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(N=NC=1C(=O)CCCC=1(O))C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C17H18N4O3/c1-11-15(18-19-16-13(22)9-6-10-14(16)23)17(24)21(20(11)2)12-7-4-3-5-8-12/h3-5,7-8,22H,6,9-10H2,1-2H3
- Stored Murcko scaffold
- N(=NC=1[CH]CCCC1)C2=CNN([CH]2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.248
- 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 · 24826794
Mitochondrial Fusion
Dataset #19 · 24826794