Molecule card · MolClass #28039
3714742
3714742: 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
- 3714742Antifungal Pump Inhibitors · compound_name3714742Mitochondrial Fusion · compound_name
- MolClass ID
- 28039
- InChIKey
- KXBCVGCYEHSXCS-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCC3(CC1)(Nc4nc(nn4(C=2CCN(C)CC=23))SCc5ccc(cc5)Cl)
- Standard InChI
- InChI=1S/C21H27ClN6S/c1-26-11-8-21(9-12-26)17-13-27(2)10-7-18(17)28-19(24-21)23-20(25-28)29-14-15-3-5-16(22)6-4-15/h3-6H,7-14H2,1-2H3,(H,23,24,25)
- Stored Murcko scaffold
- n1c(nn2c1NC3(C4=C2CCNC4)CCNCC3)SCc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.999 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.702
- 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 · 3714742
Mitochondrial Fusion
Dataset #19 · 3714742