Molecule card · MolClass #30170

4251061

4251061: 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: 4251061Antifungal Pump Inhibitors · compound_name
MolClass ID: 30170
InChIKey: QJUZRBNRHIDFRU-UHFFFAOYSA-N
Canonical SMILES: CC=2NC(=O)CC(c1ccccc1Cl)C=2C(=O)OCCSC
Standard InChI: InChI=1S/C16H18ClNO3S/c1-10-15(16(20)21-7-8-22-2)12(9-14(19)18-10)11-5-3-4-6-13(11)17/h3-6,12H,7-9H2,1-2H3,(H,18,19)
Stored Murcko scaffold: c1ccc(cc1)C2C=CN[CH]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.

7971610#28699
7975334#32410
7969610#45874
7970300#47395
4242412#47612
7973616#47942
24821747#48449
3714847#48497

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.839 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.3; 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 · 4251061