Molecule card · MolClass #24991

K284-5135

K284-5135: 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: K284-5135Compound aggregation · compound_name
MolClass ID: 24991
InChIKey: QBBDWIJZMPUUBY-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(=O)CCCCCN1C(=O)c2cc3OCOc3(cc2(NC1=S))
Standard InChI: InChI=1S/C19H25N3O4S/c1-2-3-8-20-17(23)7-5-4-6-9-22-18(24)13-10-15-16(26-12-25-15)11-14(13)21-19(22)27/h10-11H,2-9,12H2,1H3,(H,20,23)(H,21,27)
Stored Murcko scaffold: [N]1[CH]Nc2cc3OCOc3cc2[CH]1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.758; 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.

Compound aggregation
Dataset #16 · K284-5135