Molecule card · MolClass #29879
24841408
24841408: 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
- 24841408Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29879
- InChIKey
- LRLKSPKVLXAACO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1ccc2c(O)nc(CCl)nc2(c1)
- Standard InChI
- InChI=1S/C10H7ClN2O3/c11-4-8-12-7-3-5(10(15)16)1-2-6(7)9(14)13-8/h1-3H,4H2,(H,15,16)(H,12,13,14)
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.628 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.573
- 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 · 24841408