Molecule card · MolClass #25013

K894-0158

K894-0158: 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: K894-0158Compound aggregation · compound_name
MolClass ID: 25013
InChIKey: VRUIREXMUOVUQF-UHFFFAOYSA-N
Canonical SMILES: COCCNC(=O)c1ccc3c(c1)ncn3(c2ccc(cc2)OC)
Standard InChI: InChI=1S/C18H19N3O3/c1-23-10-9-19-18(22)13-3-8-17-16(11-13)20-12-21(17)14-4-6-15(24-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)
Stored Murcko scaffold: n1cn(-c2ccccc2)c3ccccc13

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.

2450#11805
1710118#16139
1977949#16690
0457-0021#24883
4245993#27615
17386714#28497
14735631#31122
14733189#31347
7972838#37463
4243773#41057
24788856#41762
4258825#42401
24781487#42919
24788853#44242
14724374#44644
[O-][N+](=O)c1ccc2n(cnc2c1)c1ccccc1#152412
COc1ccc(cc1)n1cnc2ccccc12#152429

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.317; 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 · K894-0158