Molecule card · MolClass #32325
14723729
14723729: 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
- 14723729Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32325
- InChIKey
- KVFBWXAEGRFAHQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)c3nnn(CC(=O)NCC2CC2)n3
- Standard InChI
- InChI=1S/C12H15N5O2/c1-8-2-5-10(19-8)12-14-16-17(15-12)7-11(18)13-6-9-3-4-9/h2,5,9H,3-4,6-7H2,1H3,(H,13,18)
- Stored Murcko scaffold
- n1nn(nc1-c2occc2)C[CH]NCC3CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.124
- 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 · 14723729