Molecule card · MolClass #40056

14727816

14727816: 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: 14727816Mitochondrial Fusion · compound_name
MolClass ID: 40056
InChIKey: CDDYCBJDNUHIJA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CC3=NN=C4N(N=C(C(=O)c2ccccc2)N4(C3(=O)))c5cccc(C)c5
Standard InChI: InChI=1S/C26H21N5O2/c1-17-11-13-19(14-12-17)16-22-25(33)30-24(23(32)20-8-4-3-5-9-20)29-31(26(30)28-27-22)21-10-6-7-18(2)15-21/h3-15H,16H2,1-2H3
Stored Murcko scaffold: N=1N=C2N(N=C([CH]c3ccccc3)N2[CH]C1Cc4ccccc4)c5ccccc5

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.

14727603#41220
14727604#42013

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.337; 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.

Mitochondrial Fusion
Dataset #19 · 14727816