Molecule card · MolClass #16921

3023589

3023589: 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: 16921
InChIKey: YTXIBTFNVGOSEN-AFUMVMLFSA-N
Canonical SMILES: CC(C)(C)c4cc2oc1CCCCc1c2c(C=NCC3CCNCC3)c4(O)
Standard InChI: InChI=1S/C23H26N2O2/c1-23(2,3)18-12-20-21(16-6-4-5-7-19(16)27-20)17(22(18)26)14-25-13-15-8-10-24-11-9-15/h8-12,14,26H,4-7,13H2,1-3H3/b25-14+
Stored Murcko scaffold: n1ccc(cc1)CN=Cc2cccc3oc4c(c32)CCCC4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.847; 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 · 3023589