Molecule card · MolClass #13854

3068590

3068590: 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: 13854
InChIKey: XWJOEZZEURWBLB-RWBZGONZSA-N
Canonical SMILES: CC(C)NC(=O)C5c6ccccc6(C(=O)N(CC23(CC1CC(CC(C1)C2)C3))C5(c4ccc(CO)cc4))
Standard InChI: InChI=1S/C31H38N2O3/c1-19(2)32-29(35)27-25-5-3-4-6-26(25)30(36)33(28(27)24-9-7-20(17-34)8-10-24)18-31-14-21-11-22(15-31)13-23(12-21)16-31/h3-10,19,21-23,27-28,34H,11-18H2,1-2H3,(H,32,35)/t21?,22?,23?,27-,28+,31?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C2N([CH]c3ccccc3C2)CC45CC6CC(CC(C6)C4)C5

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.

3068561#13850
3187273#13851
3068591#13855
3187275#13856

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.936; 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 · 3068590