Molecule card · MolClass #29085

859822

859822: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 859822Antifungal Pump Inhibitors · compound_name
859822Mitochondrial Fusion · compound_name
MolClass ID: 29085
InChIKey: WIDSWFNCHJKVGT-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)c2ccc(C)c(C)c2(N1)
Standard InChI: InChI=1S/C13H19N/c1-8-5-6-12-9(2)7-10(3)14-13(12)11(8)4/h5-6,9-10,14H,7H2,1-4H3
Stored Murcko scaffold: c1ccc2c(c1)NCCC2

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.

21738-42-1#7648
6602921#9833
1200376#17334
1984903#17488
ZINC19437981#23664
17504043#25823
17504044#26783
26664898#28539
3715446#29519
24795368#29906
17504046#37169
7972913#37542
857933#38799
24811422#38863
14721002#46900
24810033#49374

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 189.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.499; 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.

Antifungal Pump Inhibitors
Dataset #18 · 859822
Mitochondrial Fusion
Dataset #19 · 859822