Molecule card · MolClass #29907

14744285

14744285: 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: 14744285Antifungal Pump Inhibitors · compound_name
14744285Mitochondrial Fusion · compound_name
MolClass ID: 29907
InChIKey: VMVKLCXTXSSZSI-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(N=C(N)N=C(N)N2(c1ccccc1))
Standard InChI: InChI=1S/C11H15N5/c1-11(2)15-9(12)14-10(13)16(11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H4,12,13,14,15)
Stored Murcko scaffold: N=1C=NCN(C1)c2ccccc2

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.

4247706#36983
4250435#37477
4246469#37531
14745079#37643
4249834#38292
AZM13#92091
AZM95#92126

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 80 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 217.271 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.512; 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 · 14744285
Mitochondrial Fusion
Dataset #19 · 14744285