Molecule card · MolClass #29277

4262965

4262965: 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: 4262965Antifungal Pump Inhibitors · compound_name
MolClass ID: 29277
InChIKey: IXZIMDQDTJRELR-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCN1C(=O)NC(=O)C=C1(OC)
Standard InChI: InChI=1S/C11H19N3O3/c1-4-13(5-2)6-7-14-10(17-3)8-9(15)12-11(14)16/h8H,4-7H2,1-3H3,(H,12,15,16)
Stored Murcko scaffold: [N]1C=C[CH]N[CH]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 00403#1135
LOPAC 00335#1155
61422-45-5#3463
87009-12-9#6320
133762-80-8#7098
447196#9609
47193865#26210
17517328#29693
24785422#29889
26659958#30552
24788142#32072
24827999#33480
17507773#35836
24811642#36148
24834795#36359
24829047#36548
24830390#36774
17516609#36779
24830249#38927
24817452#39775

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 61.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.373; 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 · 4262965