Molecule card · MolClass #33480

24827999

24827999: 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: 24827999Antifungal Pump Inhibitors · compound_name
MolClass ID: 33480
InChIKey: QXTFPADPHONNDK-UHFFFAOYSA-N
Canonical SMILES: CCCCNC1=C(N)N(CC(C)C)C(=O)NC1(=O)
Standard InChI: InChI=1S/C12H22N4O2/c1-4-5-6-14-9-10(13)16(7-8(2)3)12(18)15-11(9)17/h8,14H,4-7,13H2,1-3H3,(H,15,17,18)
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
4262965#29277
17517328#29693
24785422#29889
26659958#30552
24788142#32072
17507773#35836
24811642#36148
24834795#36359
24829047#36548
24830390#36774
17516609#36779
24830249#38927
24817452#39775

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.77; 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 · 24827999