Molecule card · MolClass #25015

K913-0321

K913-0321: 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: K913-0321Compound aggregation · compound_name
MolClass ID: 25015
InChIKey: ZHFRKSIPPVIXGP-UHFFFAOYSA-N
Canonical SMILES: CCCCN(C)C(=O)c2c(C)c1c(ncnc1s2)N3CCN(CC3)c4ccccc4
Standard InChI: InChI=1S/C23H29N5OS/c1-4-5-11-26(3)23(29)20-17(2)19-21(24-16-25-22(19)30-20)28-14-12-27(13-15-28)18-9-7-6-8-10-18/h6-10,16H,4-5,11-15H2,1-3H3
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
K913-0335#25016
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.284; 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 · K913-0321