Molecule card · MolClass #31048
24805342
24805342: 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
- 24805342Antifungal Pump Inhibitors · compound_name24805342Mitochondrial Fusion · compound_name
- MolClass ID
- 31048
- InChIKey
- JDUMWPGMGCMAPI-WCWDXBQESA-N
- Canonical SMILES
- CC(C)CN=C3N(CCN1CCOCC1)Cc2cc4c(C)cc(C)cc4(nc2S3)
- Standard InChI
- InChI=1S/C23H32N4OS/c1-16(2)14-24-23-27(6-5-26-7-9-28-10-8-26)15-19-13-20-18(4)11-17(3)12-21(20)25-22(19)29-23/h11-13,16H,5-10,14-15H2,1-4H3/b24-23+
- Stored Murcko scaffold
- n1c2S[CH]N(Cc2cc3ccccc13)CCN4CCOCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.593 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.117
- 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 · 24805342
Mitochondrial Fusion
Dataset #19 · 24805342