Molecule card · MolClass #27999
24779438
24779438: 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
- 24779438Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27999
- InChIKey
- KCMVKILOWYDBKR-UHFFFAOYSA-N
- Canonical SMILES
- N=C1c3nc(nc(O)c3(NC(=O)N1c2ccccc2))c4ccccc4
- Standard InChI
- InChI=1S/C18H13N5O2/c19-15-13-14(21-18(25)23(15)12-9-5-2-6-10-12)17(24)22-16(20-13)11-7-3-1-4-8-11/h1-10,19H,(H,21,25)(H,20,22,24)
- Stored Murcko scaffold
- n1cc2N[CH]N([CH]c2nc1-c3ccccc3)c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.171
- 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 · 24779438