Molecule card · MolClass #29562

856956

856956: 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: 856956Antifungal Pump Inhibitors · compound_name
MolClass ID: 29562
InChIKey: NNTNLSWRYAEVFN-UHFFFAOYSA-N
Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)N(C#N)C(C)C(=O)N(C)C
Standard InChI: InChI=1S/C14H24N8O/c1-7-16-12-18-13(17-9(2)3)20-14(19-12)22(8-15)10(4)11(23)21(5)6/h9-10H,7H2,1-6H3,(H2,16,17,18,19,20)
Stored Murcko scaffold: n1cncnc1

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.

LOPAC 00689#54
SIMAZINE#2285
1007-28-9#2404
542-02-9#2414
108-78-1#2419
139-40-2#2568
87-90-1#2776
1912-24-9#2974
2163-68-0#3469
6190-65-4#4301
3397-62-4#4984
2782-57-2#5957
839-90-7#5977
1025-15-6#6158
7673-09-8#8191
644401#11134
1913344#11469
1052973#11594
1986026#16012
1986482#17440

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 110.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.526; 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 · 856956