Molecule card · MolClass #30634

49644894

49644894: 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: 49644894Antifungal Pump Inhibitors · compound_name
MolClass ID: 30634
InChIKey: LQFSYWYGZHWLIW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3Nc1ccc(cc1C2C=CCC23)C(=O)O
Standard InChI: InChI=1S/C16H17NO4/c1-2-21-16(20)14-11-5-3-4-10(11)12-8-9(15(18)19)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)
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
47194046#31066
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.34; 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 · 49644894