Molecule card · MolClass #31943
24779816
24779816: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24779816Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31943
- InChIKey
- LMGBSYKQDWYASL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)n1C3=C(C)N(C)N(c2ccccc2)C3(=O))C=5CSC(NCCc4ccccc4)=NN=5
- Standard InChI
- InChI=1S/C28H30N6OS/c1-19-17-24(25-18-36-28(31-30-25)29-16-15-22-11-7-5-8-12-22)20(2)33(19)26-21(3)32(4)34(27(26)35)23-13-9-6-10-14-23/h5-14,17H,15-16,18H2,1-4H3,(H,29,31)
- Stored Murcko scaffold
- N=1N=C(c2ccn(c2)C3=CNN([CH]3)c4ccccc4)CSC1NCCc5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 498.645 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.433
- 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 · 24779816