Molecule card · MolClass #33239

87334096

87334096: 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: 87334096Antifungal Pump Inhibitors · compound_name
MolClass ID: 33239
InChIKey: RQSALVQSWLKZPN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=C(C)c1ccccc1N(C(=O)OC)C2(C)(C(=O)OCC)
Standard InChI: InChI=1S/C19H23NO6/c1-6-25-16(21)15-12(3)13-10-8-9-11-14(13)20(18(23)24-5)19(15,4)17(22)26-7-2/h8-11H,6-7H2,1-5H3
Stored Murcko scaffold: [N]1c2ccccc2C=CC1

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.

1949915#18074
26663000#29248
843546#31429

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.76; 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 · 87334096