Molecule card · MolClass #34059

56316883

56316883: 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: 56316883Antifungal Pump Inhibitors · compound_name
MolClass ID: 34059
InChIKey: ITEKABPKOYIIRB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=2C(C)NC(=O)NC=2(COC(=O)c1cc(OC)c(cc1[N+](=O)[O-])OC)
Standard InChI: InChI=1S/C18H21N3O9/c1-5-29-17(23)15-9(2)19-18(24)20-11(15)8-30-16(22)10-6-13(27-3)14(28-4)7-12(10)21(25)26/h6-7,9H,5,8H2,1-4H3,(H2,19,20,24)
Stored Murcko scaffold: O([CH]c1ccccc1)CC2=CCN[CH]N2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.056; 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 · 56316883