Molecule card · MolClass #14300

2144825

2144825: 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: 14300
InChIKey: KFLLKYNUNMBFPD-CZOQXRNFSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C9(c1ccccc12)(C(C(=O)N3CCc4cc(OC)c(cc4(C3))OC)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO))
Standard InChI: InChI=1S/C50H49N3O11/c1-59-26-27-63-49(58)52-38-17-11-10-16-37(38)50(48(52)57)41(46(55)51-23-22-34-28-39(60-2)40(61-3)29-35(34)30-51)43-47(56)64-44(32-14-8-5-9-15-32)42(31-12-6-4-7-13-31)53(43)45(50)33-18-20-36(21-19-33)62-25-24-54/h4-21,28-29,41-45,54H,22-27,30H2,1-3H3/t41-,42-,43-,44+,45+,50-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)C([CH]N4Cc5ccccc5CC4)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C2c9ccccc9

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.

2142057#14250
2144665#14290
2144017#18528

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 867.939 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.198; 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 · 2144825