Structure of molecule 28919

Molecule card · MolClass #28919

4260698

4260698: 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
4260698Antifungal Pump Inhibitors · compound_name
MolClass ID
28919
InChIKey
KJBYQUWXTYDNMT-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c1cnn(c1(N))c4nc(nc3c4(c2CCCc2s3))SC
Standard InChI
InChI=1S/C16H17N5O2S2/c1-3-23-15(22)9-7-18-21(12(9)17)13-11-8-5-4-6-10(8)25-14(11)20-16(19-13)24-2/h7H,3-6,17H2,1-2H3
Stored Murcko scaffold
n1cnc(c2c1sc3c2CCC3)-n4nccc4

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.

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
149.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.471 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.514
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 · 4260698