Molecule card · MolClass #32434
17514594
17514594: 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
- 17514594Antifungal Pump Inhibitors · compound_name17514594Mitochondrial Fusion · compound_name
- MolClass ID
- 32434
- InChIKey
- DSCLKBVAIGHLDX-UHFFFAOYSA-N
- Canonical SMILES
- CCNc3nc(NCC)n1c(nnc1SC(C)C(=O)c2ccc(C)cc2)n3
- Standard InChI
- InChI=1S/C18H23N7OS/c1-5-19-15-21-16(20-6-2)25-17(22-15)23-24-18(25)27-12(4)14(26)13-9-7-11(3)8-10-13/h7-10,12H,5-6H2,1-4H3,(H2,19,20,21,22,23)
- Stored Murcko scaffold
- n1nc(SC[CH]c2ccccc2)n3cncnc13
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.
- 24828298#43493
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.076
- 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 · 17514594
Mitochondrial Fusion
Dataset #19 · 17514594