Molecule card · MolClass #28310
49723255
49723255: 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
- 49723255Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28310
- InChIKey
- WCOXBSNWEAILDB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=4C=C(C(=O)Nc3cc(C)n(CC(=O)N2CCC(C)CC2)n3)N(C)S(=O)(=O)N=4
- Standard InChI
- InChI=1S/C24H30N6O4S/c1-16-5-7-19(8-6-16)20-14-21(28(4)35(33,34)27-20)24(32)25-22-13-18(3)30(26-22)15-23(31)29-11-9-17(2)10-12-29/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,25,26,32)
- Stored Murcko scaffold
- N=1SNC([CH]Nc2nn(cc2)C[CH]N3CCCCC3)=CC1c4ccccc4
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
- 9
- 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
- 125.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 498.6 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.264
- 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 · 49723255