Molecule card · MolClass #16693

1942967

1942967: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16693
InChIKey: PNXIHWXLABLWJD-ABEKIGJISA-N
Canonical SMILES: COC(=O)C4(C)(CCC5(C)(CCC2(C)(C(=CC(=O)C1C3(C)(CCC(O)C(C)(C)C3(CCC12(C))))C5(=C4))))
Standard InChI: InChI=1S/C31H46O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17-18,22-24,33H,9-16H2,1-8H3/t22?,23?,24?,27-,28+,29+,30-,31-/m1/s1
Stored Murcko scaffold: C=1[CH]C2C(CCC3CCCCC23)C4C1C5=CCCCC5CC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.696 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.156; 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 · 1942967