Molecule card · MolClass #14356

3189251

3189251: 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: 14356
InChIKey: XKSTVPODLAQPRH-MQOXYSBPSA-N
Canonical SMILES: CC(C)(C)N2CC=CC34(OC1C=CCCOC(=O)C1C4(C(=O)N(CCO)C3(C2(=O))))
Standard InChI: InChI=1S/C21H28N2O6/c1-20(2,3)23-9-6-8-21-15(17(25)22(10-11-24)16(21)18(23)26)14-13(29-21)7-4-5-12-28-19(14)27/h4,6-8,13-16,24H,5,9-12H2,1-3H3/t13-,14?,15+,16-,21?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2[N][CH]C3C4[CH]OCCC=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.

3189009#14347
3069678#14349
3069724#14354
3189250#14355

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.488; 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 · 3189251