Molecule card · MolClass #35234

14745938

14745938: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14745938Antifungal Pump Inhibitors · compound_name
14745938Mitochondrial Fusion · compound_name
MolClass ID: 35234
InChIKey: IUDCNAWTVIASTO-KTKRTIGZSA-N
Canonical SMILES: CCC(O)=C(C#N)c2nnc1CCCCCn12
Standard InChI: InChI=1S/C12H16N4O/c1-2-10(17)9(8-13)12-15-14-11-6-4-3-5-7-16(11)12/h17H,2-7H2,1H3/b10-9-
Stored Murcko scaffold: n1nc2n(c1)CCCCC2

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.

2060911#14799
14744899#36368
24825578#37273
856875#38174

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 232.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.38; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 14745938
Mitochondrial Fusion
Dataset #19 · 14745938