Molecule card · MolClass #29355
22412422
22412422: 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
- 22412422Antifungal Pump Inhibitors · compound_name22412422Mitochondrial Fusion · compound_name
- MolClass ID
- 29355
- InChIKey
- VJZSQEZLBSSNBX-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CC1c5cccc(C(=O)O)c5(C(=O)N1c2c4ccccc4(ccc23)))
- Standard InChI
- InChI=1S/C23H19NO3/c1-23(2)12-18-15-8-5-9-16(22(26)27)19(15)21(25)24(18)20-14-7-4-3-6-13(14)10-11-17(20)23/h3-11,18H,12H2,1-2H3,(H,26,27)
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c2N4[CH]c5ccccc5C4CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.927
- 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 · 22412422
Mitochondrial Fusion
Dataset #19 · 22412422