Molecule card · MolClass #13821

3012476

3012476: 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: 13821
InChIKey: ZRXWHIQLFVWXQH-WOQJSSNBSA-N
Canonical SMILES: CC(CCN2CCc3nc(c1ccccc1)c(cc3(C2))c4ccccc4)=NOC(C)CN6CCCc5nc(C)c(C)cc56
Standard InChI: InChI=1S/C37H43N5O/c1-26-22-36-35(38-29(26)4)16-11-19-42(36)24-28(3)43-40-27(2)17-20-41-21-18-34-32(25-41)23-33(30-12-7-5-8-13-30)37(39-34)31-14-9-6-10-15-31/h5-10,12-15,22-23,28H,11,16-21,24-25H2,1-4H3/b40-27+
Stored Murcko scaffold: N(OCCN1c2cccnc2CCC1)=CCCN3Cc4cc(-c5ccccc5)c(nc4CC3)-c6ccccc6

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 573.772 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.251; 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 · 3012476