Molecule card · MolClass #31461

24802819

24802819: 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: 24802819Antifungal Pump Inhibitors · compound_name
24802819Mitochondrial Fusion · compound_name
MolClass ID: 31461
InChIKey: BNLWVZWKDILPMJ-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)OC1(C(C)CN(C)CC1(C))c2ccccc2
Standard InChI: InChI=1S/C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)13(2)11-18(4)12-14(17)3/h6-10,13-14H,5,11-12H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2CCNCC2

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.

34798-80-6#2774
Pethidine#9195
865087#28814
856449#29427
14725144#37295
24802865#38290
14725797#38298
856032#39074
14724590#39596
24806632#39925
14721727#40519
14726278#42093
24786745#46278
24790204#48019
S 13216#80679
S 13644#80680

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.947; 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 · 24802819
Mitochondrial Fusion
Dataset #19 · 24802819