Molecule card · MolClass #14204

2141577

2141577: 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: 14204
InChIKey: LVRMHCJGRNIUJL-YJFULZIISA-N
Canonical SMILES: COc1cc2CCN(Cc2(cc1(OC)))C(=O)C%10C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C(c6ccc(cc6)OCCO)C9%10(C(=O)Nc8ccc(C#CC7=CCCCC7)cc89)
Standard InChI: InChI=1S/C54H51N3O8/c1-62-44-31-39-26-27-56(33-40(39)32-45(44)63-2)51(59)46-48-52(60)65-49(37-16-10-5-11-17-37)47(36-14-8-4-9-15-36)57(48)50(38-21-23-41(24-22-38)64-29-28-58)54(46)42-30-35(20-25-43(42)55-53(54)61)19-18-34-12-6-3-7-13-34/h4-5,8-12,14-17,20-25,30-32,46-50,58H,3,6-7,13,26-29,33H2,1-2H3,(H,55,61)/t46-,47-,48-,49+,50+,54-/m0/s1
Stored Murcko scaffold: C(#CC1=CCCCC1)c2ccc3N[CH]C4(c3c2)C([CH]N5Cc6ccccc6CC5)C7[CH]OC(c8ccccc8)C(c9ccccc9)N7C4c%10ccccc%10

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.

2141225#14205
2141401#14206

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: 870 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.306; 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 · 2141577