Molecule card · MolClass #33842

14722199

14722199: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14722199Antifungal Pump Inhibitors · compound_name
MolClass ID: 33842
InChIKey: UEKDCUHVKVZWHA-UHFFFAOYSA-N
Canonical SMILES: CCCN1N=C(C=CC1(=O))Oc2nc(NCC)nc(NCC)n2
Standard InChI: InChI=1S/C14H21N7O2/c1-4-9-21-11(22)8-7-10(20-21)23-14-18-12(15-5-2)17-13(19-14)16-6-3/h7-8H,4-6,9H2,1-3H3,(H2,15,16,17,18,19)
Stored Murcko scaffold: n1nc(Oc2ncncn2)ccc1

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.

1725386#17171
858640#39936
4255405#41102
7972204#41197
24792574#44537
859747#44668
4258813#45597
14722194#47385
7968778#47568

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.984; 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 · 14722199