Molecule card · MolClass #32576
858320
858320: 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
- 858320Antifungal Pump Inhibitors · compound_name858320Mitochondrial Fusion · compound_name
- MolClass ID
- 32576
- InChIKey
- KNARMBWNLOCQGT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)O)Sc1nc(c2CCCCc2(c1(C#N)))N3CCCCC3
- Standard InChI
- InChI=1S/C18H23N3O2S/c1-12(18(22)23)24-17-15(11-19)13-7-3-4-8-14(13)16(20-17)21-9-5-2-6-10-21/h12H,2-10H2,1H3,(H,22,23)
- Stored Murcko scaffold
- n1ccc2c(c1N3CCCCC3)CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.906
- 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 · 858320
Mitochondrial Fusion
Dataset #19 · 858320