Molecule card · MolClass #34552
24839693
24839693: 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
- 24839693Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34552
- InChIKey
- ZICMJEVNIZQLQY-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccccc5(CN4C(=O)c1ccccc1n2c4(nnc2SCC(=O)N3CCCCC3))
- Standard InChI
- InChI=1S/C24H25N5O3S/c1-32-20-12-6-3-9-17(20)15-28-22(31)18-10-4-5-11-19(18)29-23(28)25-26-24(29)33-16-21(30)27-13-7-2-8-14-27/h3-6,9-12H,2,7-8,13-16H2,1H3
- Stored Murcko scaffold
- n1nc2N([CH]c3ccccc3-n2c1SC[CH]N4CCCCC4)Cc5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.558
- 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 · 24839693