Molecule card · MolClass #14195

3052592

3052592: 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: 14195
InChIKey: AOSSFKAYTRVVAO-XFAFEJABSA-N
Canonical SMILES: C=CCOC(=O)C%11C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCOC(=O)C8CC6C(=O)NC(Cc5ccccc5)C(=O)N6C8(c7cccc(c7)OCCO))C%10%11(C(=O)Nc9ccccc9%10)
Standard InChI: InChI=1S/C61H56N4O12/c1-2-30-75-58(70)49-52-59(71)77-53(39-19-10-5-11-20-39)51(38-17-8-4-9-18-38)65(52)54(61(49)45-23-12-13-24-46(45)63-60(61)72)40-25-27-42(28-26-40)74-32-33-76-57(69)44-36-48-55(67)62-47(34-37-15-6-3-7-16-37)56(68)64(48)50(44)41-21-14-22-43(35-41)73-31-29-66/h2-28,35,44,47-54,66H,1,29-34,36H2,(H,62,67)(H,63,72)/t44-,47-,48-,49-,50-,51-,52-,53+,54+,61-/m0/s1
Stored Murcko scaffold: O([CH]C1CC2[CH]NC([CH]N2C1c3ccccc3)Cc4ccccc4)CCOc5ccc(cc5)C6N7C([CH]OC(c8ccccc8)C7c9ccccc9)CC%106[CH]Nc%11ccccc%11%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.

3176122#11940
3052801#14141
3176569#14142

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1037.119 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.477; 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 · 3052592