Molecule card · MolClass #29361

4252038

4252038: 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: 4252038Antifungal Pump Inhibitors · compound_name
MolClass ID: 29361
InChIKey: JXTCSMVOHMBOSO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3CC(c2cc(ccc2(OC))OC)n4nnnc4(N3)
Standard InChI: InChI=1S/C19H21N5O3/c1-25-13-6-4-12(5-7-13)16-11-17(24-19(20-16)21-22-23-24)15-10-14(26-2)8-9-18(15)27-3/h4-10,16-17H,11H2,1-3H3,(H,20,21,23)
Stored Murcko scaffold: n1nc2NC(c3ccccc3)CC(c4ccccc4)n2n1

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.

4249215#43130
4241915#43699
4254487#45016
4241363#47170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 83.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.29; 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 · 4252038