Molecule card · MolClass #34446
49731348
49731348: 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
- 49731348Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34446
- InChIKey
- DDVADWTYRSNOBF-UHFFFAOYSA-N
- Canonical SMILES
- CC4CC(C)CN(CCCNC(=O)CN2C(=O)CSc1ccc(cc12)S(=O)(=O)N3CCCCC3)C4
- Standard InChI
- InChI=1S/C25H38N4O4S2/c1-19-13-20(2)16-27(15-19)10-6-9-26-24(30)17-29-22-14-21(7-8-23(22)34-18-25(29)31)35(32,33)28-11-4-3-5-12-28/h7-8,14,19-20H,3-6,9-13,15-18H2,1-2H3,(H,26,30)
- Stored Murcko scaffold
- S(c1ccc2SC[CH]N(c2c1)C[CH]NCCCN3CCCCC3)N4CCCCC4
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
- 8
- 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
- 123.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 522.727 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.15
- 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 · 49731348