Molecule card · MolClass #48606

7969107

7969107: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 7969107Mitochondrial Fusion · compound_name
MolClass ID: 48606
InChIKey: YWMBACIDQVRYSD-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccccc1C3C(=C(C)Nc2nc(CCCO)nn23)C(=O)Nc4ccccc4(OC)
Standard InChI: InChI=1S/C25H29N5O4/c1-4-34-19-12-7-5-10-17(19)23-22(24(32)27-18-11-6-8-13-20(18)33-3)16(2)26-25-28-21(14-9-15-31)29-30(23)25/h5-8,10-13,23,31H,4,9,14-15H2,1-3H3,(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
17510954#44043
17505476#44808
7967674#46405
17401989#46459
4248490#47416
4261017#47557
864928#47661
4251488#47705

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.815; 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 · 7969107