Molecule card · MolClass #25728

26725269

26725269: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 26725269Antifungal Pump Inhibitors · compound_name
MolClass ID: 25728
InChIKey: KLMULHKUMZKNJD-WZVUWSIYSA-N
Canonical SMILES: CC1CC3OC(=O)C(=C)C3(CC2(O)(C(=O)C=CC12))
Standard InChI: InChI=1S/C14H16O4/c1-7-5-11-9(8(2)13(16)18-11)6-14(17)10(7)3-4-12(14)15/h3-4,7,9-11,17H,2,5-6H2,1H3/t7-,9+,10-,11-,14+/m1/s1
Stored Murcko scaffold: O1[CH][CH]C2CC3[CH]C=CC3CCC12

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.

6754-13-8#3899
3000453#11846
3090091#12003

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.862; 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 · 26725269