Molecule card · MolClass #35215
17388557
17388557: 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
- 17388557Antifungal Pump Inhibitors · compound_name17388557Mitochondrial Fusion · compound_name
- MolClass ID
- 35215
- InChIKey
- AXJLSBXWFDATBZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)c4c(N)c(C(=O)NN1CC(=O)N(CC1(=O))c2ccccc2(F))sc4(n3)
- Standard InChI
- InChI=1S/C20H18FN5O3S/c1-10-7-11(2)23-20-16(10)17(22)18(30-20)19(29)24-26-9-14(27)25(8-15(26)28)13-6-4-3-5-12(13)21/h3-7H,8-9,22H2,1-2H3,(H,24,29)
- Stored Murcko scaffold
- n1cccc2cc(sc12)[CH]NN3[CH]CN([CH]C3)c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.057
- 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 · 17388557
Mitochondrial Fusion
Dataset #19 · 17388557