Molecule card · MolClass #27671
14728615
14728615: 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
- 14728615Antifungal Pump Inhibitors · compound_name14728615Mitochondrial Fusion · compound_name
- MolClass ID
- 27671
- InChIKey
- JLMGXXOJWVMRFD-JZRQUBEPSA-N
- Canonical SMILES
- CCc3cc4CN(CCC(C)=NOC(C)c1cc(no1)c2c(C)cc(C)cc2(C))CCc4(nc3(CC))
- Standard InChI
- InChI=1S/C30H40N4O2/c1-8-24-16-25-18-34(13-11-27(25)31-26(24)9-2)12-10-22(6)32-35-23(7)29-17-28(33-36-29)30-20(4)14-19(3)15-21(30)5/h14-17,23H,8-13,18H2,1-7H3/b32-22+/t23-/m0/s1
- Stored Murcko scaffold
- N(OCc1onc(c1)-c2ccccc2)=CCCN3Cc4cccnc4CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.665 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.494
- 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 · 14728615
Mitochondrial Fusion
Dataset #19 · 14728615