Molecule card · MolClass #31066

47194046

47194046: 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: 47194046Antifungal Pump Inhibitors · compound_name
MolClass ID: 31066
InChIKey: JVUFPOMZCQWWOS-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CNC(=O)C3Nc1ccc(cc1C2C=CCC23)OC(F)(F)F
Standard InChI: InChI=1S/C17H17F3N2O4/c1-25-14(23)8-21-16(24)15-11-4-2-3-10(11)12-7-9(26-17(18,19)20)5-6-13(12)22-15/h2-3,5-7,10-11,15,22H,4,8H2,1H3,(H,21,24)
Stored Murcko scaffold: c1ccc2c(c1)NCC3CC=CC23

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.

654089#10990
24823404#25997
22405080#26444
850390#27638
49644894#30634
22415016#46034
24798052#49483
NC(=O)c1cccc2C3C=CCC3C(Nc21)C(O)=O#151058
NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O#151059

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.641; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 47194046