Molecule card · MolClass #44043

17510954

17510954: 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: 17510954Mitochondrial Fusion · compound_name
MolClass ID: 44043
InChIKey: HJFOHNDZKRHLMN-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)c3nc4NC(C)=C(C(=O)Nc1ccc(C)cc1(C))C(c2cccc(c2)[N+](=O)[O-])n4(n3)
Standard InChI: InChI=1S/C25H26N6O5/c1-13(2)36-24(33)22-28-25-26-16(5)20(23(32)27-19-10-9-14(3)11-15(19)4)21(30(25)29-22)17-7-6-8-18(12-17)31(34)35/h6-13,21H,1-5H3,(H,27,32)(H,26,28,29)
Stored Murcko scaffold: n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4ccccc4

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.

26724935#34514
17510953#42200
17505476#44808
7967674#46405
17401989#46459
4248490#47416
4261017#47557
864928#47661
4251488#47705
7969107#48606

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.231; 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 · 17510954