Molecule card · MolClass #28614

24824743

24824743: 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: 24824743Antifungal Pump Inhibitors · compound_name
MolClass ID: 28614
InChIKey: USRFQULTKPLWCB-UHFFFAOYSA-N
Canonical SMILES: COCCCNc1nc3c(nnn3(c2ccccc12))c4cccc(C)c4
Standard InChI: InChI=1S/C20H21N5O/c1-14-7-5-8-15(13-14)18-20-22-19(21-11-6-12-26-2)16-9-3-4-10-17(16)25(20)24-23-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,22)
Stored Murcko scaffold: n1nn2c(ncc3ccccc32)c1-c4ccccc4

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.

1985216#15012
24823085#27121
24812637#36709
4246374#36897
22411924#38363
22411686#38995
24819554#39676

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.548; 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 · 24824743