Molecule card · MolClass #14182

2141907

2141907: 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: 14182
InChIKey: OSEUTBXXZUDHEF-DXYLJOCUSA-N
Canonical SMILES: COc1cc2CCN(Cc2(cc1(OC)))C(=O)C9C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C(c6ccc(cc6)OCCO)C89(C(=O)Nc7ccccc78)
Standard InChI: InChI=1S/C46H43N3O8/c1-54-36-25-31-21-22-48(27-32(31)26-37(36)55-2)43(51)38-40-44(52)57-41(29-13-7-4-8-14-29)39(28-11-5-3-6-12-28)49(40)42(30-17-19-33(20-18-30)56-24-23-50)46(38)34-15-9-10-16-35(34)47-45(46)53/h3-20,25-26,38-42,50H,21-24,27H2,1-2H3,(H,47,53)/t38-,39-,40-,41+,42+,46-/m0/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
2141709#14198
2141357#14199
2141522#14207
2141720#14241

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 765.851 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.205; 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 · 2141907