Molecule card · MolClass #25016

K913-0335

K913-0335: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: K913-0335Compound aggregation · compound_name
MolClass ID: 25016
InChIKey: ICSZLXBAMPLANF-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)c2c(C)c1c(ncnc1s2)N3CCN(CC3)c4ccccc4
Standard InChI: InChI=1S/C22H27N5OS/c1-4-25(5-2)22(28)19-16(3)18-20(23-15-24-21(18)29-19)27-13-11-26(12-14-27)17-9-7-6-8-10-17/h6-10,15H,4-5,11-14H2,1-3H3
Stored Murcko scaffold: n1cnc(c2ccsc12)N3CCN(c4ccccc4)CC3

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.

1245088#17872
K913-0321#25015
Cc1sc2ncnc(N3CCN(CC3)c3ccc(F)cc3)c2c1C#151740

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.78; 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 · K913-0335