Molecule card · MolClass #27363

17388598

17388598: 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: 17388598Antifungal Pump Inhibitors · compound_name
17388598Mitochondrial Fusion · compound_name
MolClass ID: 27363
InChIKey: OLVCIKCKVOVAMQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1cnn(c1(N))c2cc(ncn2)Oc3cccc(C)c3
Standard InChI: InChI=1S/C17H17N5O3/c1-3-24-17(23)13-9-21-22(16(13)18)14-8-15(20-10-19-14)25-12-6-4-5-11(2)7-12/h4-10H,3,18H2,1-2H3
Stored Murcko scaffold: n1cnc(cc1Oc2ccccc2)-n3nccc3

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.

ZINC19910125#23625
17387152#31180
14741161#31332
17386368#40440
17388596#42701
17406913#44731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 105.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.625; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 17388598
Mitochondrial Fusion
Dataset #19 · 17388598