Molecule card · MolClass #30131

87334176

87334176: 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: 87334176Antifungal Pump Inhibitors · compound_name
MolClass ID: 30131
InChIKey: ONPHFHATVZSZHS-AAEUAGOBSA-N
Canonical SMILES: CCOC(=O)C2Oc1c(cccc1C(F)(F)F)C(=C)C2(OC)
Standard InChI: InChI=1S/C15H15F3O4/c1-4-21-14(19)13-11(20-3)8(2)9-6-5-7-10(12(9)22-13)15(16,17)18/h5-7,11,13H,2,4H2,1,3H3/t11-,13-/m0/s1
Stored Murcko scaffold: O1c2ccccc2[CH]CC1

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.

22412105#26781
4259457#29927
26659153#32534
7972929#37934
7978006#41012
7974877#42204
KM 07079#81079
Cc1ccc2OC(O)(CC(=O)c2c1)C(F)(F)C(F)F#152344
CC1(C)CC(=O)c2c(O)cc(O)cc2O1#152973
CC(=O)C1COc2ccc(C)cc2C1=O#154324
CCOC(=O)COc1ccc2C(=O)CC(C)(C)Oc2c1#154789

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.162; 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 · 87334176