Molecule card · MolClass #13790

3093292

3093292: 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: 13790
InChIKey: VCJRWGHMALLFRW-BSYVCWPDSA-N
Canonical SMILES: CC(C)=CCCC(C)=CC(O)C4C=CC2C(=O)N(c1ccccc1)C(=O)C2N4(Nc3ccc(cc3)C(C)C)
Standard InChI: InChI=1S/C32H39N3O3/c1-21(2)10-9-11-23(5)20-29(36)28-19-18-27-30(32(38)34(31(27)37)26-12-7-6-8-13-26)35(28)33-25-16-14-24(15-17-25)22(3)4/h6-8,10,12-20,22,27-30,33,36H,9,11H2,1-5H3/b23-20+
Stored Murcko scaffold: c1ccc(cc1)NN2CC=CC3[CH]N([CH]C23)c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.552; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3093292