Molecule card · MolClass #16229

1358055

1358055: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16229
InChIKey: ORTXDCMJUSRLLG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4c(C)oc3c1ccccc1c2OCN(Cc2c34)C5CCCC5
Standard InChI: InChI=1S/C23H25NO4/c1-3-26-23(25)19-14(2)28-22-17-11-7-6-10-16(17)21-18(20(19)22)12-24(13-27-21)15-8-4-5-9-15/h6-7,10-11,15H,3-5,8-9,12-13H2,1-2H3
Stored Murcko scaffold: o1ccc2c1c3ccccc3c4OCN(Cc42)C5CCCC5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.92; 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.

Auto-fluorescence Prediction
Dataset #13 · 1358055