Molecule card · MolClass #27837
17401796
17401796: 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
- 17401796Antifungal Pump Inhibitors · compound_name17401796Mitochondrial Fusion · compound_name
- MolClass ID
- 27837
- InChIKey
- RPXYJZGALJCEHV-UHFFFAOYSA-N
- Canonical SMILES
- CCCN1CCC4(CC1)(C(C#N)=C(N)Oc3c2c(C)cc(C)nc2sc34)
- Standard InChI
- InChI=1S/C20H24N4OS/c1-4-7-24-8-5-20(6-9-24)14(11-21)18(22)25-16-15-12(2)10-13(3)23-19(15)26-17(16)20/h10H,4-9,22H2,1-3H3
- Stored Murcko scaffold
- n1cccc2c1sc3c2OC=CC34CCNCC4
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.
- 858932#38138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.591
- 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 · 17401796
Mitochondrial Fusion
Dataset #19 · 17401796