Molecule card · MolClass #27648
17508114
17508114: 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
- 17508114Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27648
- InChIKey
- INCVOMVGYBBLFG-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(O)=C4C(C1)=NC=2c5ccccc5(C(=O)C=2C4(c3ccccc3)))
- Standard InChI
- InChI=1S/C24H21NO2/c1-24(2)12-17-20(18(26)13-24)19(14-8-4-3-5-9-14)21-22(25-17)15-10-6-7-11-16(15)23(21)27/h3-11,19,26H,12-13H2,1-2H3
- Stored Murcko scaffold
- N=1C=2c3ccccc3[CH]C2C(c4ccccc4)C5=CCCCC15
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.392
- 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 · 17508114