Molecule card · MolClass #18236

3123749

3123749: 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: 18236
InChIKey: SBPGPRJLXHTUKB-UHFFFAOYSA-N
Canonical SMILES: COc5ccccc5(NC2C4CCCCC4(Nc1ccc(cc12)NC(=O)COc3cccc(C)c3))
Standard InChI: InChI=1S/C29H29N3O3/c1-19-8-7-9-21(16-19)35-18-28(33)30-20-14-15-25-23(17-20)29(22-10-3-4-11-24(22)31-25)32-26-12-5-6-13-27(26)34-2/h5-9,12-17H,3-4,10-11,18H2,1-2H3,(H,30,33)(H,31,32)
Stored Murcko scaffold: n1c2ccc(cc2c(Nc3ccccc3)c4c1CCCC4)N[CH]COc5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.639; 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 · 3123749