Molecule card · MolClass #14362

3189377

3189377: 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: 14362
InChIKey: VXOTZAQEGAODIF-MUDDDJGXSA-N
Canonical SMILES: CCCCN2CC=CC34(OC1C=CCOC(=O)C1C4(C(=O)N(C(CO)C(C)C)C3(C2(=O))))
Standard InChI: InChI=1S/C23H32N2O6/c1-4-5-10-24-11-7-9-23-18(17-16(31-23)8-6-12-30-22(17)29)20(27)25(19(23)21(24)28)15(13-26)14(2)3/h6-9,14-19,26H,4-5,10-13H2,1-3H3/t15?,16-,17+,18+,19-,23?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2[N][CH]C3C4[CH]OCC=CC4OC23C=CC1

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.

3189373#14360
3069761#14361
3189378#14363

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.519; 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 · 3189377