Molecule card · MolClass #14118

2141152

2141152: 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: 14118
InChIKey: VACCNIRAJOIDQS-RVKOZMQOSA-N
Canonical SMILES: COc9ccc(C#Cc1ccc2NC(=O)C8(c2(c1))(C(C(=O)N3CCCCCCC3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO)))cc9
Standard InChI: InChI=1S/C51H49N3O7/c1-59-39-24-19-34(20-25-39)17-18-35-21-28-42-41(33-35)51(50(58)52-42)43(48(56)53-29-11-3-2-4-12-30-53)45-49(57)61-46(37-15-9-6-10-16-37)44(36-13-7-5-8-14-36)54(45)47(51)38-22-26-40(27-23-38)60-32-31-55/h5-10,13-16,19-28,33,43-47,55H,2-4,11-12,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m1/s1
Stored Murcko scaffold: C(#Cc1ccc2N[CH]C3(c2c1)C([CH]N4CCCCCCC4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C3c8ccccc8)c9ccccc9

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.

2141416#14145
2141328#14157
2141680#14167
2141768#14176

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 815.953 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.393; 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 · 2141152