Molecule card · MolClass #35251
14742702
14742702: 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
- 14742702Antifungal Pump Inhibitors · compound_name14742702Mitochondrial Fusion · compound_name
- MolClass ID
- 35251
- InChIKey
- NUVGZZSFJUSOFV-AQTBWJFISA-N
- Canonical SMILES
- CCC(C)N3C(=O)C(=CC1=C(NCCCOC(C)C)N=C2C(C)=CC=CN2(C1(=O)))SC3=S
- Standard InChI
- InChI=1S/C23H30N4O3S2/c1-6-16(5)27-22(29)18(32-23(27)31)13-17-19(24-10-8-12-30-14(2)3)25-20-15(4)9-7-11-26(20)21(17)28/h7,9,11,13-14,16,24H,6,8,10,12H2,1-5H3/b18-13-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=CC2=CN=C3C=CC=CN3[CH]2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.642 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.947
- 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 · 14742702
Mitochondrial Fusion
Dataset #19 · 14742702