Molecule card · MolClass #30282
24786401
24786401: 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
- 24786401Antifungal Pump Inhibitors · compound_name24786401Mitochondrial Fusion · compound_name
- MolClass ID
- 30282
- InChIKey
- KSXSLESCXLEHIR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn3cc(CN2CCCCO2)c(n3)c4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C22H23N3O3/c1-2-6-17(7-3-1)13-24-14-19(15-25-10-4-5-11-28-25)22(23-24)18-8-9-20-21(12-18)27-16-26-20/h1-3,6-9,12,14H,4-5,10-11,13,15-16H2
- Stored Murcko scaffold
- n1c(-c2ccc3OCOc3c2)c(cn1Cc4ccccc4)CN5OCCCC5
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
- 1
- 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
- 48.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.573
- 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 · 24786401
Mitochondrial Fusion
Dataset #19 · 24786401