Molecule card · MolClass #14866

1163

1163: 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: 14866
InChIKey: DQCKKXVULJGBQN-PODIIYFMSA-N
Canonical SMILES: Oc1ccc2CC4N(CCC35(C(Oc1c23)C(=O)CCC45(O)))CC6CC6
Standard InChI: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19?,20-/m1/s1
Stored Murcko scaffold: O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5CC[CH]C14

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.

LOPAC 00472#765
LOPAC 00457#775
Naltrexone hydrochloride dihydrate#1482
naltrexone#9308
11957643#9441
11957640#9442
103197153#25389
855608#35606
Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#153798
Cl.COc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#153802
O.O.Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#155251

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 70 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.691; 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 · 1163