Molecule card · MolClass #29480

14736424

14736424: 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: 14736424Antifungal Pump Inhibitors · compound_name
MolClass ID: 29480
InChIKey: QHFNCOQJVLYKLP-VCHYOVAHSA-N
Canonical SMILES: CC(C)CCN(C)c1ccc(cc1)C=Nn2cnnc2
Standard InChI: InChI=1S/C15H21N5/c1-13(2)8-9-19(3)15-6-4-14(5-7-15)10-18-20-11-16-17-12-20/h4-7,10-13H,8-9H2,1-3H3/b18-10+
Stored Murcko scaffold: n1ncn(N=Cc2ccccc2)c1

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.

1914829#15224
1941042#15624
1940970#15918
1927869#16457
2061092#16686
ZINC00565097#23741
858987#26451
3716098#26889
857395#28478
24789442#28876
24826705#31741
7976678#33626
22416729#45738
859486#48320
JFD 01208#57165
Oc1c(Br)cc(Br)cc1C=Nn1cnnc1#150808

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.044; 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 · 14736424