Molecule card · MolClass #28786

14725846

14725846: 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: 14725846Antifungal Pump Inhibitors · compound_name
14725846Mitochondrial Fusion · compound_name
MolClass ID: 28786
InChIKey: RVFTYZUZLXPIGM-UHFFFAOYSA-N
Canonical SMILES: CCN2C=CC3=C(C#N)C(N)C(C#N)(C#N)C(c1ccccc1C(F)(F)F)C3(C2)
Standard InChI: InChI=1S/C21H18F3N5/c1-2-29-8-7-13-15(9-25)19(28)20(11-26,12-27)18(16(13)10-29)14-5-3-4-6-17(14)21(22,23)24/h3-8,16,18-19H,2,10,28H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2CCC=C3C=CNCC32

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.

14728098#38436
842157#38530

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.928; 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 · 14725846
Mitochondrial Fusion
Dataset #19 · 14725846