Molecule card · MolClass #33867

17511198

17511198: 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: 17511198Antifungal Pump Inhibitors · compound_name
MolClass ID: 33867
InChIKey: IGIHKGJGLULWMQ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1OC(=O)C(=C1N2CCOCC2)Cl)c3ccccc3Br
Standard InChI: InChI=1S/C15H13BrClNO5/c16-10-4-2-1-3-9(10)13(19)22-15-12(11(17)14(20)23-15)18-5-7-21-8-6-18/h1-4,15H,5-8H2
Stored Murcko scaffold: O1[CH]C=C(N2CCOCC2)C1O[CH]c3ccccc3

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.

17510260#42680
17511181#45471

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.592; 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 · 17511198