Molecule card · MolClass #43514

849575

849575: 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: 849575Mitochondrial Fusion · compound_name
MolClass ID: 43514
InChIKey: NINGSMBCCRCAJD-UHFFFAOYSA-N
Canonical SMILES: CNc2nc1c(C(=O)NC(=O)N1(C))n2(CCOC)
Standard InChI: InChI=1S/C10H15N5O3/c1-11-9-12-7-6(15(9)4-5-18-3)8(16)13-10(17)14(7)2/h4-5H2,1-3H3,(H,11,12)(H,13,16,17)
Stored Murcko scaffold: [N]1[CH]N[CH]c2[nH]cnc12

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.

LOPAC 00013#837
LOPAC 00005#1105
1676#9740
855784#25924
863478#33083
24813083#39597
845809#42497
848572#45655
847404#45751
4261364#52063

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.347; 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 · 849575