Molecule card · MolClass #35818
17401558
17401558: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17401558Mitochondrial Fusion · compound_name
- MolClass ID
- 35818
- InChIKey
- DKEHVXLGLYZRNF-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1c(N)nc3c(c1(N))C(=N)SC=4NC(=O)CC(c2ccccc2)C3=4
- Standard InChI
- InChI=1S/C18H14N6OS/c19-7-10-14(20)13-15(24-16(10)21)12-9(8-4-2-1-3-5-8)6-11(25)23-18(12)26-17(13)22/h1-5,9,22H,6H2,(H,23,25)(H4,20,21,24)
- Stored Murcko scaffold
- n1cccc2[CH]SC=3N[CH]CC(c4ccccc4)C3c12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 166.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.875
- 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.
Mitochondrial Fusion
Dataset #19 · 17401558