Molecule card · MolClass #12051

3071583

3071583: 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: 12051
InChIKey: RPUBZXXWGGZWRP-ZOXCZHJPSA-N
Canonical SMILES: CC=CCN(C(=O)C#Cc1ccccc1)C(CO)c2ccccc2
Standard InChI: InChI=1S/C21H21NO2/c1-2-3-16-22(20(17-23)19-12-8-5-9-13-19)21(24)15-14-18-10-6-4-7-11-18/h2-13,20,23H,16-17H2,1H3/b3-2+/t20-/m1/s1
Stored Murcko scaffold: C(#Cc1ccccc1)[CH][N]Cc2ccccc2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.068; 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.

BetaCell Transdifferentiation
Dataset #11 · 3071583