Molecule card · MolClass #32635
17506279
17506279: 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
- 17506279Antifungal Pump Inhibitors · compound_name17506279Mitochondrial Fusion · compound_name
- MolClass ID
- 32635
- InChIKey
- AQSSCXXCSFWBGI-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn5c(CN(C(=O)COc1ccccc1)c2ccccc2)nnc5(c4ccccc34)
- Standard InChI
- InChI=1S/C25H21N5O2/c1-18-21-14-8-9-15-22(21)25-27-26-23(30(25)28-18)16-29(19-10-4-2-5-11-19)24(31)17-32-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3
- Stored Murcko scaffold
- n1nc(n2ncc3ccccc3c12)CN([CH]COc4ccccc4)c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.041
- 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 · 17506279
Mitochondrial Fusion
Dataset #19 · 17506279