Molecule card · MolClass #48293

865803

865803: 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: 865803Mitochondrial Fusion · compound_name
MolClass ID: 48293
InChIKey: OVTYLAWZUJAHIO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CN6C(=O)NC(=O)C4(CC=2C(=O)N5C=CC=CC5(=NC=2N3CCCCCC34))(C6(=O))
Standard InChI: InChI=1S/C27H27N5O4/c1-17-9-11-18(12-10-17)16-32-25(35)27(24(34)29-26(32)36)15-19-22(30-13-5-2-3-7-20(27)30)28-21-8-4-6-14-31(21)23(19)33/h4,6,8-12,14,20H,2-3,5,7,13,15-16H2,1H3,(H,29,34,36)
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C3=C1N4CCCCCC4C5([CH]N[CH]N([CH]5)Cc6ccccc6)C3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.985; 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 · 865803