Molecule card · MolClass #16498

1180767

1180767: 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: 16498
InChIKey: JBANBRGZVNVLOQ-UHFFFAOYSA-N
Canonical SMILES: CC1CN(CC(C)O1)Cc3c(O)ccc2C4CCCC4(C(=O)Oc23)
Standard InChI: InChI=1S/C19H23NO4/c1-11-8-20(9-12(2)23-11)10-16-17(21)7-6-14-13-4-3-5-15(13)19(22)24-18(14)16/h6-7,11-12,21H,3-5,8-10H2,1-2H3
Stored Murcko scaffold: O1[CH]C2=C(c3cccc(c13)CN4CCOCC4)CCC2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.209; 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 · 1180767