Molecule card · MolClass #14208

2141329

2141329: 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: 14208
InChIKey: VHVVRIVWQQZLJL-IQPZZXELSA-N
Canonical SMILES: COc9ccc(C#Cc1ccc2NC(=O)C8(c2(c1))(C(C(=O)NCC(O)c3ccccc3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccccc7(OCCO))))cc9
Standard InChI: InChI=1S/C52H45N3O8/c1-61-38-26-23-33(24-27-38)21-22-34-25-28-41-40(31-34)52(51(60)54-41)44(49(58)53-32-42(57)35-13-5-2-6-14-35)46-50(59)63-47(37-17-9-4-10-18-37)45(36-15-7-3-8-16-36)55(46)48(52)39-19-11-12-20-43(39)62-30-29-56/h2-20,23-28,31,42,44-48,56-57H,29-30,32H2,1H3,(H,53,58)(H,54,60)/t42-,44+,45+,46+,47-,48-,52+/m0/s1
Stored Murcko scaffold: C(#Cc1ccc2N[CH]C3(c2c1)C([CH]NCCc4ccccc4)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.

2141153#14202
2141505#14203
2141681#14209

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 839.931 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.564; 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 · 2141329