Molecule card · MolClass #26756

26726896

26726896: 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: 26726896Antifungal Pump Inhibitors · compound_name
MolClass ID: 26756
InChIKey: XIUUSVIVDUVGES-UHFFFAOYSA-N
Canonical SMILES: COCc2cc(nc1c2(c(C)nn1(C)))OC(=O)N(C)C
Standard InChI: InChI=1S/C13H18N4O3/c1-8-11-9(7-19-5)6-10(20-13(18)16(2)3)14-12(11)17(4)15-8/h6H,7H2,1-5H3
Stored Murcko scaffold: n1cc2cccnc2[nH]1

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 01346#391
LOPAC 00074#1177
1912088#15585
1969289#16710
8012-8541#24569
26661806#25581
24819244#26501
845096#27197
24817567#27450
26727022#28108
17411538#28778
24833166#29975
4244028#32542
862617#36481
17410196#37037
24821260#37430
7966791#38279
17402804#38514
14727646#46224
Cl.CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C#154129

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.613; 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 · 26726896