Molecule card · MolClass #43096

866113

866113: 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: 866113Mitochondrial Fusion · compound_name
MolClass ID: 43096
InChIKey: KUAHYNTVYFRSRQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC=3NC2=NC(C)=CC(=O)N2C(N=3)c4ccc(C)cc4
Standard InChI: InChI=1S/C21H21N5O/c1-13-4-8-16(9-5-13)19-24-20(23-17-10-6-14(2)7-11-17)25-21-22-15(3)12-18(27)26(19)21/h4-12,19H,1-3H3,(H2,22,23,24,25)
Stored Murcko scaffold: N=1C=C[CH]N2C1NC(=NC2c3ccccc3)Nc4ccccc4

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.

864836#35462
866060#40785
865325#41737

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.161; 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 · 866113