Molecule card · MolClass #33949

844040

844040: 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: 844040Antifungal Pump Inhibitors · compound_name
MolClass ID: 33949
InChIKey: XTVVIAIUUCOSDI-UHFFFAOYSA-N
Canonical SMILES: CN3N=C(CC(=O)Nc1cccnc1N2CCOCC2)c4ccccc4(C3(=O))
Standard InChI: InChI=1S/C20H21N5O3/c1-24-20(27)15-6-3-2-5-14(15)17(23-24)13-18(26)22-16-7-4-8-21-19(16)25-9-11-28-12-10-25/h2-8H,9-13H2,1H3,(H,22,26)
Stored Murcko scaffold: n1nc(c2ccccc2c1)C[CH]Nc3cccnc3N4CCOCC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.009; 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 · 844040