Molecule card · MolClass #16058

1324643

1324643: 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: 16058
InChIKey: SQRBRJKPNNKVOT-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(C)(C)Nc2ccc(cc12)OC(=O)C3CCCO3
Standard InChI: InChI=1S/C17H21NO3/c1-11-10-17(2,3)18-14-7-6-12(9-13(11)14)21-16(19)15-5-4-8-20-15/h6-7,9-10,15,18H,4-5,8H2,1-3H3
Stored Murcko scaffold: O([CH]C1OCCC1)c2ccc3NCC=Cc3c2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.204; 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 · 1324643