Molecule card · MolClass #13856

3187275

3187275: 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: 13856
InChIKey: WKYQIQLNIJHQOC-ORBNQSFKSA-N
Canonical SMILES: CN(C)CCCNC(=O)C5c6ccccc6(C(=O)N(CC23(CC1CC(CC(C1)C2)C3))C5(c4ccc(CO)cc4))
Standard InChI: InChI=1S/C33H43N3O3/c1-35(2)13-5-12-34-31(38)29-27-6-3-4-7-28(27)32(39)36(30(29)26-10-8-22(20-37)9-11-26)21-33-17-23-14-24(18-33)16-25(15-23)19-33/h3-4,6-11,23-25,29-30,37H,5,12-21H2,1-2H3,(H,34,38)/t23?,24?,25?,29-,30+,33?/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
3068590#13854
3068591#13855

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.264; 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 · 3187275