Molecule card · MolClass #33708

24804664

24804664: 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: 24804664Antifungal Pump Inhibitors · compound_name
MolClass ID: 33708
InChIKey: BRZIDKLOZYHDKC-UHFFFAOYSA-N
Canonical SMILES: C=CCOc2ccccc2(CNCCNC(=O)c1nonc1(N))
Standard InChI: InChI=1S/C15H19N5O3/c1-2-9-22-12-6-4-3-5-11(12)10-17-7-8-18-15(21)13-14(16)20-23-19-13/h2-6,17H,1,7-10H2,(H2,16,20)(H,18,21)
Stored Murcko scaffold: n1onc(c1)[CH]NCCNCc2ccccc2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.118; 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 · 24804664