Molecule card · MolClass #14199

2141357

2141357: 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: 14199
InChIKey: NTZFBJLGKCEBME-AKLGMDLCSA-N
Canonical SMILES: COc1cc2CCN(Cc2(cc1(OC)))C(=O)C9C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C(c6ccccc6(OCCO))C89(C(=O)Nc7ccc(C#CCCO)cc78)
Standard InChI: InChI=1S/C50H47N3O9/c1-59-40-28-34-22-23-52(30-35(34)29-41(40)60-2)47(56)42-44-48(57)62-45(33-16-7-4-8-17-33)43(32-14-5-3-6-15-32)53(44)46(36-18-9-10-19-39(36)61-26-25-55)50(42)37-27-31(13-11-12-24-54)20-21-38(37)51-49(50)58/h3-10,14-21,27-29,42-46,54-55H,12,22-26,30H2,1-2H3,(H,51,58)/t42-,43-,44-,45+,46+,50-/m1/s1
Stored Murcko scaffold: O1[CH]C2N(C(c3ccccc3)C1c4ccccc4)C(c5ccccc5)C6([CH]Nc7ccccc76)C2[CH]N8Cc9ccccc9CC8

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.

2141863#14179
2141907#14182
2141709#14198
2141522#14207
2141720#14241

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 833.925 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.212; 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 · 2141357