Molecule card · MolClass #48411

4255480

4255480: 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: 4255480Mitochondrial Fusion · compound_name
MolClass ID: 48411
InChIKey: JROZBVPBTMTIPB-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cnn(c1)C34(CC2CC(CC(C2)C3)C4))c7cnn5c7(nc(cc5C(F)(F)F)c6ccco6)
Standard InChI: InChI=1S/C25H23F3N6O2/c26-25(27,28)21-7-19(20-2-1-3-36-20)32-22-18(12-30-34(21)22)23(35)31-17-11-29-33(13-17)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,7,11-16H,4-6,8-10H2,(H,31,35)
Stored Murcko scaffold: n1cc([CH]Nc2cnn(c2)C34CC5CC(CC(C5)C3)C4)c6nc(ccn16)-c7occc7

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.

No other molecules currently have this stored scaffold.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.949; 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 · 4255480