Molecule card · MolClass #14215

2141185

2141185: 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: 14215
InChIKey: PNEBKENAVVTKLS-OJWWOZJMSA-N
Canonical SMILES: COC(=O)C(CC#Cc1ccc2NC(=O)C8(c2(c1))(C(C(=O)N3CCCCCCC3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO)))C(=O)OC
Standard InChI: InChI=1S/C50H51N3O10/c1-60-46(56)37(47(57)61-2)20-14-15-32-21-26-39-38(31-32)50(49(59)51-39)40(45(55)52-27-12-4-3-5-13-28-52)42-48(58)63-43(34-18-10-7-11-19-34)41(33-16-8-6-9-17-33)53(42)44(50)35-22-24-36(25-23-35)62-30-29-54/h6-11,16-19,21-26,31,37,40-44,54H,3-5,12-13,20,27-30H2,1-2H3,(H,51,59)/t40-,41-,42-,43+,44+,50-/m1/s1
Stored Murcko scaffold: O1[CH]C2N(C(c3ccccc3)C1c4ccccc4)C(c5ccccc5)C6([CH]Nc7ccccc76)C2[CH]N8CCCCCCC8

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.

2141515#14171
2141856#14177
2141900#14180
2141537#14217

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 853.956 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.518; 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 · 2141185