Molecule card · MolClass #14138

2141333

2141333: 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: 14138
InChIKey: MMXPBZAPKOHUST-ZVELBVITSA-N
Canonical SMILES: COc%10ccc(C#Cc1ccc2NC(=O)C9(c2(c1))(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO))))cc%10
Standard InChI: InChI=1S/C52H46N6O7/c1-63-38-22-19-34(20-23-38)17-18-35-21-24-41-40(33-35)52(50(62)55-41)43(48(60)56-27-29-57(30-28-56)51-53-25-10-26-54-51)45-49(61)65-46(37-13-6-3-7-14-37)44(36-11-4-2-5-12-36)58(45)47(52)39-15-8-9-16-42(39)64-32-31-59/h2-16,19-26,33,43-47,59H,27-32H2,1H3,(H,55,62)/t43-,44-,45-,46+,47+,52-/m1/s1
Stored Murcko scaffold: C(#Cc1ccc2N[CH]C3(c2c1)C([CH]N4CCN(c5ncccn5)CC4)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C3c9ccccc9)c%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.

2141157#14120
2141509#14151
2141685#14170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; 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: 146.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 866.96 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.968; 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 · 2141333