Molecule card · MolClass #32007

49668644

49668644: 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: 49668644Antifungal Pump Inhibitors · compound_name
MolClass ID: 32007
InChIKey: HTRHYOOVUFKSIL-UHFFFAOYSA-N
Canonical SMILES: OCCCNC(=O)C1=C(O)c3cccc2CCCN(C1(=O))c23
Standard InChI: InChI=1S/C16H18N2O4/c19-9-3-7-17-15(21)12-14(20)11-6-1-4-10-5-2-8-18(13(10)11)16(12)22/h1,4,6,19-20H,2-3,5,7-9H2,(H,17,21)
Stored Murcko scaffold: c1cc2C=C[CH]N3c2c(c1)CCC3

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.

49668994#30224
Cc1cc2CCCN3C(=O)C=C(O)c(c1)c32#154751

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.767; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49668644