Molecule card · MolClass #30281
24799185
24799185: 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
- 24799185Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30281
- InChIKey
- QDTVGTCISFBXEV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC2C(=O)NCCN2(Cc1c(F)cccc1Cl))NCCCn3cccn3
- Standard InChI
- InChI=1S/C19H23ClFN5O2/c20-15-4-1-5-16(21)14(15)13-25-11-8-23-19(28)17(25)12-18(27)22-6-2-9-26-10-3-7-24-26/h1,3-5,7,10,17H,2,6,8-9,11-13H2,(H,22,27)(H,23,28)
- Stored Murcko scaffold
- n1cccn1CCCN[CH]CC2[CH]NCCN2Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.87 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.696
- 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 · 24799185