Molecule card · MolClass #16690

1977949

1977949: 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

MolClass ID: 16690
InChIKey: COGRRPKIGCSQNI-UHFFFAOYSA-N
Canonical SMILES: CCOC(CNC(=O)c1ccc2c(c1)ncn2c3cc(ccc3(OC))Cl)OCC
Standard InChI: InChI=1S/C21H24ClN3O4/c1-4-28-20(29-5-2)12-23-21(26)14-6-8-17-16(10-14)24-13-25(17)18-11-15(22)7-9-19(18)27-3/h6-11,13,20H,4-5,12H2,1-3H3,(H,23,26)
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
0457-0021#24883
K894-0158#25013
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.887 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.043; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1977949