Molecule card · MolClass #33775

49672184

49672184: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 49672184Antifungal Pump Inhibitors · compound_name
MolClass ID: 33775
InChIKey: YWRRHRJCTIJLDR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C1=CN(C=C(F)C1(=O))Cc2cc(ccc2(OC))OC
Standard InChI: InChI=1S/C16H16FNO5/c1-21-11-4-5-14(22-2)10(6-11)7-18-8-12(16(20)23-3)15(19)13(17)9-18/h4-6,8-9H,7H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)CN2C=C[CH]C=C2

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.

47203090#32049
4265777#46422
COC(=O)C1=CN(Cc2ccc(cc2)C(F)(F)F)C=C(F)C1=O#154509

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.247; 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 · 49672184